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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (4) Show 4 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2020-07-22 16:11:05 UTC

HMDB ID

HMDB0001261

Secondary Accession Numbers

HMDB01261

Metabolite Identification

Common Name

Coproporphyrinogen III

Description

Coproporphyrinogen III is a porphyrin metabolite arising from heme synthesis. Porphyrins are pigments found in both animal and plant life. Coproporphyrinogen III is a tetrapyrrole dead-end product resulting from the spontaneous oxidation of the methylene bridges of coproporphyrinogen arising from heme synthesis. It is secreted in feces and urine. Coproporphyrinogen III is biosynthesized from the tetrapyrrole hydroxymethylbilane, which is converted by the action of uroporphyrinogen III synthase to uroporphyrinogen III. Uroporphyrinogen III is subsequently converted into coproporphyrinogen III through a series of four decarboxylations. Increased levels of coproporphyrinogens can indicate congenital erythropoietic porphyria or sideroblastic anemia, which are inherited disorders. Porphyria is a pathological state characterized by abnormalities of porphyrin metabolism and results in the excretion of large quantities of porphyrins in the urine and in extreme sensitivity to light. A large number of factors are capable of increasing porphyrin excretion, owing to different and multiple causes and etiologies: (1) the main site of the chronic hepatic porphyria disease process concentrates on the liver, (2) a functional and morphologic liver injury is almost regularly associated with this chronic porphyria, and (3) the toxic form due to occupational and environmental exposure takes mainly a subclinical course. Hepatic factors include disturbance in coproporphyrinogen metabolism, which results from inhibition of coproporphyrinogen oxidase as well as from the rapid loss and diminished utilization of coproporphyrinogen in the hepatocytes. This may also explain why coproporphyrin, its autoxidation product, predominates physiologically in the urine. Decreased biliary excretion of coproporphyrin leading to a compensatory urinary excretion. Therefore, the coproporphyrin ring isomer ratio (1:III) becomes a sensitive index for impaired liver function, intrahepatic cholestasis, and disturbed activity of hepatic uroporphyrinogen decarboxylase. In itself, secondary coproporphyrinuria is not associated with porphyria symptoms of a hepatologic-gastroenterologic, neurologic, or dermatologic order, even though coproporphyrinuria can occur with such symptoms (PMID: 3327428 ). Under certain conditions, coproporphyrinogen III can act as a phototoxin, a neurotoxin, and a metabotoxin. A phototoxin leads to cell damage upon exposure to light. A neurotoxin causes damage to nerve cells and nerve tissues. A metabotoxin is an endogenously produced metabolite that causes adverse health effects at chronically high levels. Chronically high levels of porphyrins are associated with porphyrias such as porphyria variegate, acute intermittent porphyria, hereditary coproporphyria (HCP), congenital erythropoietic porphyria, and sideroblastic anemia. In particular, coproporphyrinogen III is accumulated and excreted excessively in the feces in acute intermittent porphyria, protoporphyria, and variegate porphyria. There are several types of porphyrias (most are inherited). Hepatic porphyrias are characterized by acute neurological attacks (seizures, psychosis, extreme back and abdominal pain, and an acute polyneuropathy), while the erythropoietic forms present with skin problems (usually a light-sensitive blistering rash and increased hair growth). The neurotoxicity of porphyrins may be due to their selective interactions with tubulin, which disrupt microtubule formation and cause neural malformations (PMID: 3441503 ).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652303021818582D          

 48 52  0  0  0  0            999 V2000
    2.2341    0.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7898   -2.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585    0.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5591   -3.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448    1.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0691    1.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996   -1.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854   -3.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6923    2.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0591    1.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8992    1.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426   -4.3359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4547   -4.1171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8362    3.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993    2.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046    3.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354    1.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018   -2.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3487    4.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2938    2.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6579    1.0540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6596   -1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7664   -3.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8643    0.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171    4.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1241    4.6456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8539    1.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078    3.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788    0.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9041   -3.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673    1.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6776   -4.2804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2686   -4.5192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1935    1.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0069    1.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5330    0.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2941    2.0911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0390   -1.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050   -1.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6635   -1.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0571   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236   -1.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8191   -0.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4889   -0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454   -1.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996   -0.7023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639   -1.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5588   -1.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  2  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 29  1  0  0  0  0
 23 30  1  0  0  0  0
 27 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
  9 11  2  0  0  0  0
 24 29  1  0  0  0  0
 27 29  2  0  0  0  0
 42 38  1  0  0  0  0
  2 40  1  0  0  0  0
 40 39  2  0  0  0  0
 42 40  1  0  0  0  0
 41 39  1  0  0  0  0
 39  7  1  0  0  0  0
 43 41  1  0  0  0  0
 43  1  1  0  0  0  0
 43 42  2  0  0  0  0
 45 44  2  0  0  0  0
 47 45  1  0  0  0  0
 45 22  1  0  0  0  0
 46 44  1  0  0  0  0
 44 24  1  0  0  0  0
 47 18  1  0  0  0  0
 48 46  1  0  0  0  0
 48 47  2  0  0  0  0
  7 48  1  0  0  0  0
M  END

HMDB0001261
     RDKit          3D
Coproporphyrinogen III
 92 96  0  0  0  0  0  0  0  0999 V2000
   -2.4816   -5.0379   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -3.5603    0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6019   -2.8156    1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0345   -1.5339    1.1342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828   -1.4432    0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5054   -2.6927   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6815   -3.1207   -0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6931   -3.8684   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8154   -4.2587   -0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7983   -4.9143   -0.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8406   -3.9311   -2.3405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0096   -0.2366    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2575    1.0172   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295    1.1176   -1.0153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709    2.4190   -1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987    3.1782   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7229    4.6658   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8311    5.1276    0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9700    6.6100    1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9361    7.0791    1.6776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501    7.4383    0.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6376    2.3007    0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8462    2.6795    0.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5175    2.9898   -1.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811    2.4565   -1.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855    1.1748   -1.0562 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510    1.1174   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281    2.4247   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9748    2.8625    0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0916    2.8545   -0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3847    3.2584    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4629    3.5238    1.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4979    3.3404   -0.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7372    3.2547   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645    4.7646   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1820   -0.0808   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469   -1.3485    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3203   -1.4792    1.0715 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401   -2.7719    1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8498   -3.4938    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745   -4.9787   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -2.6052   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0166   -3.0311   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1500   -3.6077   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8808   -2.8677    0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430   -1.6866    1.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9341   -3.5157    1.4944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210   -3.3886    1.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1686   -5.1674   -0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4514   -5.2660   -0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8031   -5.6397    0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453   -0.7110    1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3117   -3.7541   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1509   -2.2464   -1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2283   -4.7643    0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1063   -3.2377    0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0403   -4.0598   -2.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7408   -0.4654   -0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6876    0.0299    0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6100    0.2790   -1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500    5.1056   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7633    5.0299   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694    4.9068    0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790    4.6740    1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177    7.3697   -0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5333    2.7197    2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5938    1.8523    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3097    3.5957    0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301    4.1036   -1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575    3.0149   -2.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629    0.2966   -1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499    3.8504    1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2521    2.1043    1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8818    3.6265   -1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1441    1.8942   -0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2477    2.6901   -0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8187    5.0511   -0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057    5.0811    0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1216    5.1861   -1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8493    0.2145    0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9222   -0.2953   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047   -0.6658    1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3873   -5.1795   -0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411   -5.3306   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3317   -5.5086    0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562   -3.7932   -1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3738   -2.1226   -1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8986   -3.9474   -1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8921   -4.6146    0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9461   -3.3323    2.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3301   -4.4880    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974   -3.4725    2.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 16 22  1  0
 22 23  1  0
 15 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 28 34  1  0
 34 35  1  0
 27 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 39 48  1  0
  6  2  1  0
 22 13  2  0
 34 25  2  0
 42 37  2  0
 48  3  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 52  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  0
  8 56  1  0
 11 57  1  0
 12 58  1  0
 12 59  1  0
 14 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 21 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 26 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
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 41 85  1  0
 43 86  1  0
 43 87  1  0
 44 88  1  0
 44 89  1  0
 47 90  1  0
 48 91  1  0
 48 92  1  0
M  END

  Mrv1652303021818582D          

 48 52  0  0  0  0            999 V2000
    2.2341    0.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7898   -2.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585    0.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5591   -3.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448    1.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0691    1.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996   -1.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854   -3.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6923    2.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0591    1.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8992    1.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426   -4.3359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4547   -4.1171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8362    3.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993    2.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046    3.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354    1.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018   -2.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3487    4.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2938    2.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6579    1.0540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6596   -1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7664   -3.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8643    0.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171    4.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1241    4.6456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8539    1.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078    3.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788    0.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9041   -3.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673    1.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6776   -4.2804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2686   -4.5192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1935    1.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0069    1.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5330    0.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2941    2.0911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0390   -1.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050   -1.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6635   -1.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0571   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236   -1.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8191   -0.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4889   -0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454   -1.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996   -0.7023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639   -1.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5588   -1.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  2  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 29  1  0  0  0  0
 23 30  1  0  0  0  0
 27 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
  9 11  2  0  0  0  0
 24 29  1  0  0  0  0
 27 29  2  0  0  0  0
 42 38  1  0  0  0  0
  2 40  1  0  0  0  0
 40 39  2  0  0  0  0
 42 40  1  0  0  0  0
 41 39  1  0  0  0  0
 39  7  1  0  0  0  0
 43 41  1  0  0  0  0
 43  1  1  0  0  0  0
 43 42  2  0  0  0  0
 45 44  2  0  0  0  0
 47 45  1  0  0  0  0
 45 22  1  0  0  0  0
 46 44  1  0  0  0  0
 44 24  1  0  0  0  0
 47 18  1  0  0  0  0
 48 46  1  0  0  0  0
 48 47  2  0  0  0  0
  7 48  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001261

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C2CC3=C(C)C(CCC(O)=O)=C(CC4=C(CCC(O)=O)C(C)=C(CC5=C(CCC(O)=O)C(C)=C(CC(N2)=C1CCC(O)=O)N5)N4)N3

> <INCHI_IDENTIFIER>
InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)

> <INCHI_KEY>
NIUVHXTXUXOFEB-UHFFFAOYSA-N

> <FORMULA>
C36H44N4O8

> <MOLECULAR_WEIGHT>
660.7566

> <EXACT_MASS>
660.315914404

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
72.85338000201646

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[9,14,20-tris(2-carboxyethyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),3,5,8,10,13,15,18-octaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
4.891239218666666

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
4.229360781234833

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8015317067975603

> <JCHEM_POLAR_SURFACE_AREA>
212.35999999999996

> <JCHEM_REFRACTIVITY>
181.86080000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[9,14,20-tris(2-carboxyethyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),3,5,8,10,13,15,18-octaen-4-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001261
     RDKit          3D
Coproporphyrinogen III
 92 96  0  0  0  0  0  0  0  0999 V2000
   -2.4816   -5.0379   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -3.5603    0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6019   -2.8156    1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0345   -1.5339    1.1342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828   -1.4432    0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5054   -2.6927   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6815   -3.1207   -0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6931   -3.8684   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8154   -4.2587   -0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7983   -4.9143   -0.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8406   -3.9311   -2.3405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0096   -0.2366    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2575    1.0172   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295    1.1176   -1.0153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709    2.4190   -1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987    3.1782   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7229    4.6658   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8311    5.1276    0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9700    6.6100    1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9361    7.0791    1.6776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501    7.4383    0.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6376    2.3007    0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8462    2.6795    0.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5175    2.9898   -1.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811    2.4565   -1.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855    1.1748   -1.0562 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510    1.1174   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281    2.4247   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9748    2.8625    0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0916    2.8545   -0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3847    3.2584    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4629    3.5238    1.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4979    3.3404   -0.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7372    3.2547   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645    4.7646   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1820   -0.0808   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469   -1.3485    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3203   -1.4792    1.0715 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401   -2.7719    1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8498   -3.4938    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745   -4.9787   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -2.6052   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0166   -3.0311   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1500   -3.6077   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8808   -2.8677    0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430   -1.6866    1.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9341   -3.5157    1.4944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210   -3.3886    1.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1686   -5.1674   -0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4514   -5.2660   -0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8031   -5.6397    0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453   -0.7110    1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3117   -3.7541   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1509   -2.2464   -1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2283   -4.7643    0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1063   -3.2377    0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0403   -4.0598   -2.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7408   -0.4654   -0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6876    0.0299    0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6100    0.2790   -1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500    5.1056   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7633    5.0299   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694    4.9068    0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790    4.6740    1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177    7.3697   -0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5333    2.7197    2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5938    1.8523    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3097    3.5957    0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301    4.1036   -1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575    3.0149   -2.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629    0.2966   -1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499    3.8504    1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2521    2.1043    1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8818    3.6265   -1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1441    1.8942   -0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2477    2.6901   -0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8187    5.0511   -0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057    5.0811    0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1216    5.1861   -1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8493    0.2145    0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9222   -0.2953   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047   -0.6658    1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3873   -5.1795   -0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411   -5.3306   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3317   -5.5086    0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562   -3.7932   -1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3738   -2.1226   -1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8986   -3.9474   -1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8921   -4.6146    0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9461   -3.3323    2.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3301   -4.4880    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974   -3.4725    2.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 16 22  1  0
 22 23  1  0
 15 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 28 34  1  0
 34 35  1  0
 27 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 39 48  1  0
  6  2  1  0
 22 13  2  0
 34 25  2  0
 42 37  2  0
 48  3  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 52  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  0
  8 56  1  0
 11 57  1  0
 12 58  1  0
 12 59  1  0
 14 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 21 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 26 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 33 76  1  0
 35 77  1  0
 35 78  1  0
 35 79  1  0
 36 80  1  0
 36 81  1  0
 38 82  1  0
 41 83  1  0
 41 84  1  0
 41 85  1  0
 43 86  1  0
 43 87  1  0
 44 88  1  0
 44 89  1  0
 47 90  1  0
 48 91  1  0
 48 92  1  0
M  END

HEADER    PROTEIN                                 02-MAR-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-MAR-18         0                                  
HETATM    1  C   UNK     0       4.170   0.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.341  -5.050   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.469   1.606   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.777  -5.607   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.190   3.077   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.996   1.890   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.373  -3.509   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.013  -7.128   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.159   4.123   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.710   3.324   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.679   3.423   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.813  -8.094   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       6.449  -7.685   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.428   5.639   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.372   4.142   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.249   6.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.999   3.387   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.617  -4.953   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.518   8.146   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.415   4.162   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -1.228   1.968   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -4.965  -2.582   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.431  -5.935   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.480   0.398   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.339   9.137   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       3.965   8.672   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.461   3.131   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.628   5.687   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.760   1.705   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.688  -7.454   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.979   3.388   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.131  -7.990   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -0.501  -8.436   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.961   2.202   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.480   2.459   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -8.462   1.273   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -8.016   3.903   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.673  -2.732   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.689  -2.808   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.105  -3.528   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       1.973  -1.280   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       4.151  -2.497   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.396  -1.071   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.779  -0.973   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.445  -2.334   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      -1.306  -1.311   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      -2.359  -3.435   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.043  -2.789   0.000  0.00  0.00           C+0
CONECT    1    3   43                                                       
CONECT    2    4   40                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2    8                                                       
CONECT    5    3    9   10                                                  
CONECT    6    3   11                                                       
CONECT    7   39   48                                                       
CONECT    8    4   12   13                                                  
CONECT    9    5   14   11                                                  
CONECT   10    5                                                            
CONECT   11    6   15    9                                                  
CONECT   12    8                                                            
CONECT   13    8                                                            
CONECT   14    9   16                                                       
CONECT   15   11   17                                                       
CONECT   16   14   19                                                       
CONECT   17   15   20   21                                                  
CONECT   18   23   47                                                       
CONECT   19   16   25   26                                                  
CONECT   20   17   27   28                                                  
CONECT   21   17   29                                                       
CONECT   22   45                                                            
CONECT   23   18   30                                                       
CONECT   24   29   44                                                       
CONECT   25   19                                                            
CONECT   26   19                                                            
CONECT   27   20   31   29                                                  
CONECT   28   20                                                            
CONECT   29   21   24   27                                                  
CONECT   30   23   32   33                                                  
CONECT   31   27   34                                                       
CONECT   32   30                                                            
CONECT   33   30                                                            
CONECT   34   31   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   42                                                            
CONECT   39   40   41    7                                                  
CONECT   40    2   39   42                                                  
CONECT   41   39   43                                                       
CONECT   42   38   40   43                                                  
CONECT   43   41    1   42                                                  
CONECT   44   45   46   24                                                  
CONECT   45   44   47   22                                                  
CONECT   46   44   48                                                       
CONECT   47   45   18   48                                                  
CONECT   48   46   47    7                                                  
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

COMPND    HMDB0001261
HETATM    1  C1  UNL     1      -2.482  -5.038  -0.009  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.500  -3.560   0.324  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.602  -2.816   1.073  1.00  0.00           C  
HETATM    4  N1  UNL     1      -2.035  -1.534   1.134  1.00  0.00           N  
HETATM    5  C4  UNL     1      -3.183  -1.443   0.433  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.505  -2.693  -0.085  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.682  -3.121  -0.926  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.693  -3.868  -0.090  1.00  0.00           C  
HETATM    9  C8  UNL     1      -6.815  -4.259  -0.991  1.00  0.00           C  
HETATM   10  O1  UNL     1      -7.798  -4.914  -0.537  1.00  0.00           O  
HETATM   11  O2  UNL     1      -6.841  -3.931  -2.340  1.00  0.00           O  
HETATM   12  C9  UNL     1      -4.010  -0.237   0.113  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.257   1.017  -0.295  1.00  0.00           C  
HETATM   14  N2  UNL     1      -2.130   1.118  -1.015  1.00  0.00           N  
HETATM   15  C11 UNL     1      -1.771   2.419  -1.053  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.699   3.178  -0.346  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.723   4.666  -0.121  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.831   5.128   0.973  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.970   6.610   1.060  1.00  0.00           C  
HETATM   20  O3  UNL     1      -2.936   7.079   1.678  1.00  0.00           O  
HETATM   21  O4  UNL     1      -1.050   7.438   0.468  1.00  0.00           O  
HETATM   22  C16 UNL     1      -3.638   2.301   0.134  1.00  0.00           C  
HETATM   23  C17 UNL     1      -4.846   2.680   0.961  1.00  0.00           C  
HETATM   24  C18 UNL     1      -0.517   2.990  -1.709  1.00  0.00           C  
HETATM   25  C19 UNL     1       0.781   2.456  -1.124  1.00  0.00           C  
HETATM   26  N3  UNL     1       1.186   1.175  -1.056  1.00  0.00           N  
HETATM   27  C20 UNL     1       2.351   1.117  -0.407  1.00  0.00           C  
HETATM   28  C21 UNL     1       2.728   2.425  -0.043  1.00  0.00           C  
HETATM   29  C22 UNL     1       3.975   2.863   0.681  1.00  0.00           C  
HETATM   30  C23 UNL     1       5.092   2.855  -0.352  1.00  0.00           C  
HETATM   31  C24 UNL     1       6.385   3.258   0.233  1.00  0.00           C  
HETATM   32  O5  UNL     1       6.463   3.524   1.444  1.00  0.00           O  
HETATM   33  O6  UNL     1       7.498   3.340  -0.567  1.00  0.00           O  
HETATM   34  C25 UNL     1       1.737   3.255  -0.499  1.00  0.00           C  
HETATM   35  C26 UNL     1       1.765   4.765  -0.348  1.00  0.00           C  
HETATM   36  C27 UNL     1       3.182  -0.081  -0.007  1.00  0.00           C  
HETATM   37  C28 UNL     1       2.447  -1.349   0.359  1.00  0.00           C  
HETATM   38  N4  UNL     1       1.320  -1.479   1.072  1.00  0.00           N  
HETATM   39  C29 UNL     1       0.940  -2.772   1.030  1.00  0.00           C  
HETATM   40  C30 UNL     1       1.850  -3.494   0.282  1.00  0.00           C  
HETATM   41  C31 UNL     1       1.875  -4.979  -0.015  1.00  0.00           C  
HETATM   42  C32 UNL     1       2.824  -2.605  -0.158  1.00  0.00           C  
HETATM   43  C33 UNL     1       4.017  -3.031  -0.939  1.00  0.00           C  
HETATM   44  C34 UNL     1       5.150  -3.608  -0.216  1.00  0.00           C  
HETATM   45  C35 UNL     1       5.881  -2.868   0.787  1.00  0.00           C  
HETATM   46  O7  UNL     1       5.643  -1.687   1.075  1.00  0.00           O  
HETATM   47  O8  UNL     1       6.934  -3.516   1.494  1.00  0.00           O  
HETATM   48  C36 UNL     1      -0.321  -3.389   1.610  1.00  0.00           C  
HETATM   49  H1  UNL     1      -3.169  -5.167  -0.866  1.00  0.00           H  
HETATM   50  H2  UNL     1      -1.451  -5.266  -0.333  1.00  0.00           H  
HETATM   51  H3  UNL     1      -2.803  -5.640   0.869  1.00  0.00           H  
HETATM   52  H4  UNL     1      -1.545  -0.711   1.705  1.00  0.00           H  
HETATM   53  H5  UNL     1      -4.312  -3.754  -1.771  1.00  0.00           H  
HETATM   54  H6  UNL     1      -5.151  -2.246  -1.354  1.00  0.00           H  
HETATM   55  H7  UNL     1      -5.228  -4.764   0.405  1.00  0.00           H  
HETATM   56  H8  UNL     1      -6.106  -3.238   0.722  1.00  0.00           H  
HETATM   57  H9  UNL     1      -6.040  -4.060  -2.938  1.00  0.00           H  
HETATM   58  H10 UNL     1      -4.741  -0.465  -0.674  1.00  0.00           H  
HETATM   59  H11 UNL     1      -4.688   0.030   0.977  1.00  0.00           H  
HETATM   60  H12 UNL     1      -1.610   0.279  -1.540  1.00  0.00           H  
HETATM   61  H13 UNL     1      -2.350   5.106  -1.074  1.00  0.00           H  
HETATM   62  H14 UNL     1      -3.763   5.030  -0.022  1.00  0.00           H  
HETATM   63  H15 UNL     1      -0.769   4.907   0.807  1.00  0.00           H  
HETATM   64  H16 UNL     1      -2.079   4.674   1.962  1.00  0.00           H  
HETATM   65  H17 UNL     1      -0.818   7.370  -0.530  1.00  0.00           H  
HETATM   66  H18 UNL     1      -4.533   2.720   2.030  1.00  0.00           H  
HETATM   67  H19 UNL     1      -5.594   1.852   0.887  1.00  0.00           H  
HETATM   68  H20 UNL     1      -5.310   3.596   0.592  1.00  0.00           H  
HETATM   69  H21 UNL     1      -0.530   4.104  -1.482  1.00  0.00           H  
HETATM   70  H22 UNL     1      -0.558   3.015  -2.810  1.00  0.00           H  
HETATM   71  H23 UNL     1       0.663   0.297  -1.517  1.00  0.00           H  
HETATM   72  H24 UNL     1       3.850   3.850   1.119  1.00  0.00           H  
HETATM   73  H25 UNL     1       4.252   2.104   1.436  1.00  0.00           H  
HETATM   74  H26 UNL     1       4.882   3.626  -1.153  1.00  0.00           H  
HETATM   75  H27 UNL     1       5.144   1.894  -0.888  1.00  0.00           H  
HETATM   76  H28 UNL     1       8.248   2.690  -0.593  1.00  0.00           H  
HETATM   77  H29 UNL     1       2.819   5.051  -0.643  1.00  0.00           H  
HETATM   78  H30 UNL     1       1.606   5.081   0.683  1.00  0.00           H  
HETATM   79  H31 UNL     1       1.122   5.186  -1.111  1.00  0.00           H  
HETATM   80  H32 UNL     1       3.849   0.215   0.816  1.00  0.00           H  
HETATM   81  H33 UNL     1       3.922  -0.295  -0.848  1.00  0.00           H  
HETATM   82  H34 UNL     1       0.805  -0.666   1.646  1.00  0.00           H  
HETATM   83  H35 UNL     1       2.387  -5.180  -0.967  1.00  0.00           H  
HETATM   84  H36 UNL     1       0.841  -5.331  -0.137  1.00  0.00           H  
HETATM   85  H37 UNL     1       2.332  -5.509   0.849  1.00  0.00           H  
HETATM   86  H38 UNL     1       3.656  -3.793  -1.682  1.00  0.00           H  
HETATM   87  H39 UNL     1       4.374  -2.123  -1.487  1.00  0.00           H  
HETATM   88  H40 UNL     1       5.899  -3.947  -1.023  1.00  0.00           H  
HETATM   89  H41 UNL     1       4.892  -4.615   0.260  1.00  0.00           H  
HETATM   90  H42 UNL     1       6.946  -3.332   2.490  1.00  0.00           H  
HETATM   91  H43 UNL     1      -0.330  -4.488   1.331  1.00  0.00           H  
HETATM   92  H44 UNL     1      -0.197  -3.473   2.692  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3    3    6
CONECT    3    4   48
CONECT    4    5   52
CONECT    5    6    6   12
CONECT    6    7
CONECT    7    8   53   54
CONECT    8    9   55   56
CONECT    9   10   10   11
CONECT   11   57
CONECT   12   13   58   59
CONECT   13   14   22   22
CONECT   14   15   60
CONECT   15   16   16   24
CONECT   16   17   22
CONECT   17   18   61   62
CONECT   18   19   63   64
CONECT   19   20   20   21
CONECT   21   65
CONECT   22   23
CONECT   23   66   67   68
CONECT   24   25   69   70
CONECT   25   26   34   34
CONECT   26   27   71
CONECT   27   28   28   36
CONECT   28   29   34
CONECT   29   30   72   73
CONECT   30   31   74   75
CONECT   31   32   32   33
CONECT   33   76
CONECT   34   35
CONECT   35   77   78   79
CONECT   36   37   80   81
CONECT   37   38   42   42
CONECT   38   39   82
CONECT   39   40   40   48
CONECT   40   41   42
CONECT   41   83   84   85
CONECT   42   43
CONECT   43   44   86   87
CONECT   44   45   88   89
CONECT   45   46   46   47
CONECT   47   90
CONECT   48   91   92
END

HMDB0001261
     RDKit          3D
Coproporphyrinogen III
 92 96  0  0  0  0  0  0  0  0999 V2000
   -2.4816   -5.0379   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -3.5603    0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6019   -2.8156    1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0345   -1.5339    1.1342 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2575    1.0172   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295    1.1176   -1.0153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709    2.4190   -1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987    3.1782   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7229    4.6658   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8311    5.1276    0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9700    6.6100    1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9361    7.0791    1.6776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501    7.4383    0.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6376    2.3007    0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8462    2.6795    0.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7811    2.4565   -1.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855    1.1748   -1.0562 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510    1.1174   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281    2.4247   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9748    2.8625    0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1820   -0.0808   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469   -1.3485    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3203   -1.4792    1.0715 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401   -2.7719    1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8498   -3.4938    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745   -4.9787   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -2.6052   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0166   -3.0311   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1500   -3.6077   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8808   -2.8677    0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430   -1.6866    1.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9341   -3.5157    1.4944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210   -3.3886    1.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3117   -3.7541   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7633    5.0299   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694    4.9068    0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790    4.6740    1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177    7.3697   -0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5333    2.7197    2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5938    1.8523    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3097    3.5957    0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301    4.1036   -1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575    3.0149   -2.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629    0.2966   -1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499    3.8504    1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2521    2.1043    1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8818    3.6265   -1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1441    1.8942   -0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2477    2.6901   -0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8187    5.0511   -0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,8,13,17-Tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrapropionic acid	ChEBI
5,10,15,20,22,24-Hexahydro-3,8,13,17-tetramethyl-21H,23H-porphine-2,7,12,18-tetrapropanoic acid	ChEBI
COPROPORPHYRIN III	ChEBI
3,8,13,17-Tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrapropionate	Generator
5,10,15,20,22,24-Hexahydro-3,8,13,17-tetramethyl-21H,23H-porphine-2,7,12,18-tetrapropanoate	Generator
3,8,13,17-Tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrapropanoate	HMDB
3,8,13,17-Tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrapropanoic acid	HMDB
5,10,15,20,22,24-Hexahydro-3,8,13,17-tetramethyl-2,7,12,18-porphinetetrapropionate	HMDB
5,10,15,20,22,24-Hexahydro-3,8,13,17-tetramethyl-2,7,12,18-porphinetetrapropionic acid	HMDB
Coproporphyrinogen	HMDB
Coproporphyrinogen-III	HMDB

Chemical Formula

C₃₆H₄₄N₄O₈

Average Molecular Weight

660.7566

Monoisotopic Molecular Weight

660.315914404

IUPAC Name

3-[9,14,20-tris(2-carboxyethyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),3,5,8,10,13,15,18-octaen-4-yl]propanoic acid

Traditional Name

3-[9,14,20-tris(2-carboxyethyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),3,5,8,10,13,15,18-octaen-4-yl]propanoic acid

CAS Registry Number

2624-63-7

SMILES

CC1=C2CC3=C(C)C(CCC(O)=O)=C(CC4=C(CCC(O)=O)C(C)=C(CC5=C(CCC(O)=O)C(C)=C(CC(N2)=C1CCC(O)=O)N5)N4)N3

InChI Identifier

InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)

InChI Key

NIUVHXTXUXOFEB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as porphyrins. Porphyrins are compounds containing a fundamental skeleton of four pyrrole nuclei united through the alpha-positions by four methine groups to form a macrocyclic structure.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Porphyrins

Direct Parent

Porphyrins

Alternative Parents

Substituents

Porphyrin
Tetracarboxylic acid or derivatives
Substituted pyrrole
Pyrrole
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Azacycle
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

coproporphyrinogen (CHEBI:15439 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0001261)

Cellular substructure

Organelle

Mitochondrion (HMDB: HMDB0001261)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0001261)

Source

Exogenous

Exogenous (HMDB: HMDB0001261)

Food

Food (HMDB: HMDB0001261)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Endogenous

Endogenous (HMDB: HMDB0001261)

Plant

Animal

Animal (HMDB: HMDB0001261)

Process

Role

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0001261)

Indirect biological role

Metabotoxin

Metabotoxin (HMDB: HMDB0001261)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.011 g/L	ALOGPS
logP	1.96	ALOGPS
logP	4.89	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.8	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	212.36 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	181.86 m³·mol⁻¹	ChemAxon
Polarizability	72.85 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	254.529	31661259
DarkChem	[M-H]-	241.855	31661259
AllCCS	[M+H]+	251.663	32859911
AllCCS	[M-H]-	252.18	32859911
DeepCCS	[M+H]+	247.189	30932474
DeepCCS	[M-H]-	244.864	30932474
DeepCCS	[M-2H]-	277.95	30932474
DeepCCS	[M+Na]+	252.93	30932474
AllCCS	[M+H]+	251.7	32859911
AllCCS	[M+H-H2O]+	250.8	32859911
AllCCS	[M+NH4]+	252.5	32859911
AllCCS	[M+Na]+	252.7	32859911
AllCCS	[M-H]-	252.2	32859911
AllCCS	[M+Na-2H]-	255.7	32859911
AllCCS	[M+HCOO]-	259.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Coproporphyrinogen III	CC1=C2CC3=C(C)C(CCC(O)=O)=C(CC4=C(CCC(O)=O)C(C)=C(CC5=C(CCC(O)=O)C(C)=C(CC(N2)=C1CCC(O)=O)N5)N4)N3	5811.9	Standard polar	33892256
Coproporphyrinogen III	CC1=C2CC3=C(C)C(CCC(O)=O)=C(CC4=C(CCC(O)=O)C(C)=C(CC5=C(CCC(O)=O)C(C)=C(CC(N2)=C1CCC(O)=O)N5)N4)N3	4642.6	Standard non polar	33892256
Coproporphyrinogen III	CC1=C2CC3=C(C)C(CCC(O)=O)=C(CC4=C(CCC(O)=O)C(C)=C(CC5=C(CCC(O)=O)C(C)=C(CC(N2)=C1CCC(O)=O)N5)N4)N3	6292.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Coproporphyrinogen III,1TMS,isomer #1	CC1=C2CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)[NH]4)[NH]3	5779.9	Semi standard non polar	33892256
Coproporphyrinogen III,1TMS,isomer #2	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)[NH]4)[NH]3	5779.9	Semi standard non polar	33892256
Coproporphyrinogen III,1TMS,isomer #3	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)[NH]4)[NH]3	5780.0	Semi standard non polar	33892256
Coproporphyrinogen III,1TMS,isomer #4	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O[Si](C)(C)C)[NH]2)[NH]5)[NH]4)[NH]3	5779.9	Semi standard non polar	33892256
Coproporphyrinogen III,1TMS,isomer #5	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)[NH]4)N3[Si](C)(C)C	5897.5	Semi standard non polar	33892256
Coproporphyrinogen III,1TMS,isomer #6	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(C)C(CCC(=O)O)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	5905.4	Semi standard non polar	33892256
Coproporphyrinogen III,1TMS,isomer #7	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	5897.7	Semi standard non polar	33892256
Coproporphyrinogen III,1TMS,isomer #8	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	5889.8	Semi standard non polar	33892256
Coproporphyrinogen III,2TMS,isomer #1	CC1=C2CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O[Si](C)(C)C)[NH]2)[NH]5)[NH]4)[NH]3	5699.0	Semi standard non polar	33892256
Coproporphyrinogen III,2TMS,isomer #10	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)[NH]4)N3[Si](C)(C)C	5792.0	Semi standard non polar	33892256
Coproporphyrinogen III,2TMS,isomer #11	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	5801.3	Semi standard non polar	33892256
Coproporphyrinogen III,2TMS,isomer #12	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	5790.8	Semi standard non polar	33892256
Coproporphyrinogen III,2TMS,isomer #13	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	5788.4	Semi standard non polar	33892256
Coproporphyrinogen III,2TMS,isomer #14	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC(=C1CCC(=O)O[Si](C)(C)C)[NH]2)[NH]5)[NH]4)[NH]3	5699.8	Semi standard non polar	33892256
Coproporphyrinogen III,2TMS,isomer #15	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O[Si](C)(C)C)[NH]2)[NH]5)[NH]4)N3[Si](C)(C)C	5792.1	Semi standard non polar	33892256
Coproporphyrinogen III,2TMS,isomer #16	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC5=C(C)C(CCC(=O)O)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	5795.2	Semi standard non polar	33892256
Coproporphyrinogen III,2TMS,isomer #17	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	5797.3	Semi standard non polar	33892256
Coproporphyrinogen III,2TMS,isomer #18	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O[Si](C)(C)C)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	5788.2	Semi standard non polar	33892256
Coproporphyrinogen III,2TMS,isomer #19	CC1=C2CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)[NH]4)N3[Si](C)(C)C	5785.6	Semi standard non polar	33892256
Coproporphyrinogen III,2TMS,isomer #2	CC1=C2CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)[NH]4)[NH]3	5699.0	Semi standard non polar	33892256
Coproporphyrinogen III,2TMS,isomer #20	CC1=C2CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(C)C(CCC(=O)O)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	5802.0	Semi standard non polar	33892256
Coproporphyrinogen III,2TMS,isomer #21	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O[Si](C)(C)C)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	5797.1	Semi standard non polar	33892256
Coproporphyrinogen III,2TMS,isomer #22	CC1=C2CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	5788.2	Semi standard non polar	33892256
Coproporphyrinogen III,2TMS,isomer #23	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(C)C(CCC(=O)O)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)N3[Si](C)(C)C	5946.2	Semi standard non polar	33892256
Coproporphyrinogen III,2TMS,isomer #24	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	5932.7	Semi standard non polar	33892256
Coproporphyrinogen III,2TMS,isomer #25	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)N3[Si](C)(C)C	5934.4	Semi standard non polar	33892256
Coproporphyrinogen III,2TMS,isomer #26	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	5932.3	Semi standard non polar	33892256
Coproporphyrinogen III,2TMS,isomer #27	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)N5[Si](C)(C)C)N4[Si](C)(C)C)[NH]3	5948.6	Semi standard non polar	33892256
Coproporphyrinogen III,2TMS,isomer #28	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)N3[Si](C)(C)C	5952.6	Semi standard non polar	33892256
Coproporphyrinogen III,2TMS,isomer #3	CC1=C2CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)[NH]4)[NH]3	5699.0	Semi standard non polar	33892256
Coproporphyrinogen III,2TMS,isomer #4	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)[NH]4)N3[Si](C)(C)C	5792.0	Semi standard non polar	33892256
Coproporphyrinogen III,2TMS,isomer #5	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(C)C(CCC(=O)O)=C(CC(=C1CCC(=O)O[Si](C)(C)C)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	5801.3	Semi standard non polar	33892256
Coproporphyrinogen III,2TMS,isomer #6	CC1=C2CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	5797.1	Semi standard non polar	33892256
Coproporphyrinogen III,2TMS,isomer #7	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	5780.9	Semi standard non polar	33892256
Coproporphyrinogen III,2TMS,isomer #8	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O[Si](C)(C)C)[NH]2)[NH]5)[NH]4)[NH]3	5699.2	Semi standard non polar	33892256
Coproporphyrinogen III,2TMS,isomer #9	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC5=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)[NH]4)[NH]3	5699.5	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #1	CC1=C2CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC(=C1CCC(=O)O[Si](C)(C)C)[NH]2)[NH]5)[NH]4)[NH]3	5643.5	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #10	CC1=C2CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	5723.7	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #11	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O[Si](C)(C)C)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	5709.0	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #12	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC5=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)[NH]4)N3[Si](C)(C)C	5720.0	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #13	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC(=C1CCC(=O)O[Si](C)(C)C)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	5726.6	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #14	CC1=C2CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	5716.5	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #15	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC5=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	5708.5	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #16	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(C)C(CCC(=O)O)=C(CC(=C1CCC(=O)O[Si](C)(C)C)[NH]2)[NH]5)N4[Si](C)(C)C)N3[Si](C)(C)C	5839.6	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #17	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	5826.8	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #18	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)N3[Si](C)(C)C	5823.4	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #19	CC1=C2CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	5819.9	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #2	CC1=C2CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O[Si](C)(C)C)[NH]2)[NH]5)[NH]4)[NH]3	5643.5	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #20	CC1=C2CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)N5[Si](C)(C)C)N4[Si](C)(C)C)[NH]3	5843.2	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #21	CC1=C2CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)N3[Si](C)(C)C	5840.7	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #22	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC5=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC(=C1CCC(=O)O[Si](C)(C)C)[NH]2)[NH]5)[NH]4)[NH]3	5643.6	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #23	CC1=C2CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)[NH]4)N3[Si](C)(C)C	5712.2	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #24	CC1=C2CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	5726.8	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #25	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O[Si](C)(C)C)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	5716.6	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #26	CC1=C2CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	5716.6	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #27	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC(=C1CCC(=O)O[Si](C)(C)C)[NH]2)[NH]5)[NH]4)N3[Si](C)(C)C	5720.3	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #28	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC5=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	5719.8	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #29	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC5=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	5716.3	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #3	CC1=C2CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)[NH]4)N3[Si](C)(C)C	5712.3	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #30	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC(=C1CCC(=O)O[Si](C)(C)C)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	5716.5	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #31	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)N3[Si](C)(C)C	5839.6	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #32	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC(=C1CCC(=O)O)[NH]2)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	5820.0	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #33	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)N3[Si](C)(C)C	5830.1	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #34	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	5826.6	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #35	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)N5[Si](C)(C)C)N4[Si](C)(C)C)[NH]3	5836.4	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #36	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)N3[Si](C)(C)C	5840.7	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #37	CC1=C2CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O[Si](C)(C)C)[NH]2)[NH]5)[NH]4)N3[Si](C)(C)C	5712.5	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #38	CC1=C2CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC5=C(C)C(CCC(=O)O)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	5719.6	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #39	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC(=C1CCC(=O)O[Si](C)(C)C)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	5723.8	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #4	CC1=C2CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(C)C(CCC(=O)O)=C(CC(=C1CCC(=O)O[Si](C)(C)C)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	5726.6	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #40	CC1=C2CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O[Si](C)(C)C)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	5716.6	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #41	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC5=C(C)C(CCC(=O)O)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)N3[Si](C)(C)C	5832.2	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #42	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O[Si](C)(C)C)[NH]2)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	5826.6	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #43	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O[Si](C)(C)C)[NH]2)[NH]5)N4[Si](C)(C)C)N3[Si](C)(C)C	5829.9	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #44	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC(=C1CCC(=O)O)[NH]2)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	5820.0	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #45	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC(=C1CCC(=O)O)[NH]2)N5[Si](C)(C)C)N4[Si](C)(C)C)[NH]3	5836.6	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #46	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)N3[Si](C)(C)C	5848.0	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #47	CC1=C2CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(C)C(CCC(=O)O)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)N3[Si](C)(C)C	5832.4	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #48	CC1=C2CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	5820.0	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #49	CC1=C2CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)N3[Si](C)(C)C	5823.4	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #5	CC1=C2CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O[Si](C)(C)C)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	5723.8	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #50	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O[Si](C)(C)C)[NH]2)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	5826.5	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #51	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O[Si](C)(C)C)[NH]2)N5[Si](C)(C)C)N4[Si](C)(C)C)[NH]3	5843.2	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #52	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O[Si](C)(C)C)[NH]2)[NH]5)N4[Si](C)(C)C)N3[Si](C)(C)C	5847.6	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #53	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(C)C(CCC(=O)O)=C(CC(=C1CCC(=O)O)[NH]2)N5[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	5980.8	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #54	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(C)C(CCC(=O)O)=C(CC(=C1CCC(=O)O)[NH]2)N5[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	5985.6	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #55	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)N5[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	5994.2	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #56	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)N5[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	5999.6	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #6	CC1=C2CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	5709.7	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #7	CC1=C2CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC5=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)[NH]4)[NH]3	5643.6	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #8	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O[Si](C)(C)C)[NH]2)[NH]5)[NH]4)N3[Si](C)(C)C	5720.6	Semi standard non polar	33892256
Coproporphyrinogen III,3TMS,isomer #9	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC5=C(C)C(CCC(=O)O)=C(CC(=C1CCC(=O)O[Si](C)(C)C)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	5719.6	Semi standard non polar	33892256
Coproporphyrinogen III,1TBDMS,isomer #1	CC1=C2CC3=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)[NH]4)[NH]3	6041.4	Semi standard non polar	33892256
Coproporphyrinogen III,1TBDMS,isomer #2	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)[NH]4)[NH]3	6041.4	Semi standard non polar	33892256
Coproporphyrinogen III,1TBDMS,isomer #3	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)[NH]4)[NH]3	6042.0	Semi standard non polar	33892256
Coproporphyrinogen III,1TBDMS,isomer #4	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]2)[NH]5)[NH]4)[NH]3	6042.0	Semi standard non polar	33892256
Coproporphyrinogen III,1TBDMS,isomer #5	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)[NH]4)N3[Si](C)(C)C(C)(C)C	6085.7	Semi standard non polar	33892256
Coproporphyrinogen III,1TBDMS,isomer #6	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(C)C(CCC(=O)O)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C(C)(C)C)[NH]3	6094.7	Semi standard non polar	33892256
Coproporphyrinogen III,1TBDMS,isomer #7	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C(C)(C)C)[NH]3	6085.0	Semi standard non polar	33892256
Coproporphyrinogen III,1TBDMS,isomer #8	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C(C)(C)C)[NH]3	6075.6	Semi standard non polar	33892256
Coproporphyrinogen III,2TBDMS,isomer #1	CC1=C2CC3=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]2)[NH]5)[NH]4)[NH]3	6220.3	Semi standard non polar	33892256
Coproporphyrinogen III,2TBDMS,isomer #10	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)[NH]4)N3[Si](C)(C)C(C)(C)C	6247.8	Semi standard non polar	33892256
Coproporphyrinogen III,2TBDMS,isomer #11	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C(C)(C)C)[NH]3	6254.2	Semi standard non polar	33892256
Coproporphyrinogen III,2TBDMS,isomer #12	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C(C)(C)C)[NH]3	6243.6	Semi standard non polar	33892256
Coproporphyrinogen III,2TBDMS,isomer #13	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C(C)(C)C)[NH]3	6243.8	Semi standard non polar	33892256
Coproporphyrinogen III,2TBDMS,isomer #14	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(CC(=C1CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]2)[NH]5)[NH]4)[NH]3	6221.0	Semi standard non polar	33892256
Coproporphyrinogen III,2TBDMS,isomer #15	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]2)[NH]5)[NH]4)N3[Si](C)(C)C(C)(C)C	6248.4	Semi standard non polar	33892256
Coproporphyrinogen III,2TBDMS,isomer #16	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(CC5=C(C)C(CCC(=O)O)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C(C)(C)C)[NH]3	6247.9	Semi standard non polar	33892256
Coproporphyrinogen III,2TBDMS,isomer #17	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C(C)(C)C)[NH]3	6250.6	Semi standard non polar	33892256
Coproporphyrinogen III,2TBDMS,isomer #18	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]2)[NH]5)N4[Si](C)(C)C(C)(C)C)[NH]3	6243.6	Semi standard non polar	33892256
Coproporphyrinogen III,2TBDMS,isomer #19	CC1=C2CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)[NH]4)N3[Si](C)(C)C(C)(C)C	6241.4	Semi standard non polar	33892256
Coproporphyrinogen III,2TBDMS,isomer #2	CC1=C2CC3=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)[NH]4)[NH]3	6220.5	Semi standard non polar	33892256
Coproporphyrinogen III,2TBDMS,isomer #20	CC1=C2CC3=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(C)C(CCC(=O)O)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C(C)(C)C)[NH]3	6255.4	Semi standard non polar	33892256
Coproporphyrinogen III,2TBDMS,isomer #21	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]2)[NH]5)N4[Si](C)(C)C(C)(C)C)[NH]3	6250.3	Semi standard non polar	33892256
Coproporphyrinogen III,2TBDMS,isomer #22	CC1=C2CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C(C)(C)C)[NH]3	6243.3	Semi standard non polar	33892256
Coproporphyrinogen III,2TBDMS,isomer #23	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(C)C(CCC(=O)O)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C	6340.8	Semi standard non polar	33892256
Coproporphyrinogen III,2TBDMS,isomer #24	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)N5[Si](C)(C)C(C)(C)C)[NH]4)N3[Si](C)(C)C(C)(C)C	6325.9	Semi standard non polar	33892256
Coproporphyrinogen III,2TBDMS,isomer #25	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C	6327.7	Semi standard non polar	33892256
Coproporphyrinogen III,2TBDMS,isomer #26	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)N5[Si](C)(C)C(C)(C)C)[NH]4)N3[Si](C)(C)C(C)(C)C	6325.5	Semi standard non polar	33892256
Coproporphyrinogen III,2TBDMS,isomer #27	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)N5[Si](C)(C)C(C)(C)C)N4[Si](C)(C)C(C)(C)C)[NH]3	6341.1	Semi standard non polar	33892256
Coproporphyrinogen III,2TBDMS,isomer #28	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C	6345.8	Semi standard non polar	33892256
Coproporphyrinogen III,2TBDMS,isomer #3	CC1=C2CC3=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(CC4=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)[NH]4)[NH]3	6219.7	Semi standard non polar	33892256
Coproporphyrinogen III,2TBDMS,isomer #4	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)[NH]4)N3[Si](C)(C)C(C)(C)C	6247.7	Semi standard non polar	33892256
Coproporphyrinogen III,2TBDMS,isomer #5	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(C)C(CCC(=O)O)=C(CC(=C1CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]2)[NH]5)N4[Si](C)(C)C(C)(C)C)[NH]3	6254.4	Semi standard non polar	33892256
Coproporphyrinogen III,2TBDMS,isomer #6	CC1=C2CC3=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C(C)(C)C)[NH]3	6250.6	Semi standard non polar	33892256
Coproporphyrinogen III,2TBDMS,isomer #7	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C(C)(C)C)[NH]3	6236.8	Semi standard non polar	33892256
Coproporphyrinogen III,2TBDMS,isomer #8	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]2)[NH]5)[NH]4)[NH]3	6220.5	Semi standard non polar	33892256
Coproporphyrinogen III,2TBDMS,isomer #9	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(CC5=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)[NH]4)[NH]3	6220.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Coproporphyrinogen III GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uxu-1000029000-41e3094ebb1945eeb049	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coproporphyrinogen III GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coproporphyrinogen III GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coproporphyrinogen III GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coproporphyrinogen III GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coproporphyrinogen III GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coproporphyrinogen III GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coproporphyrinogen III GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coproporphyrinogen III GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coproporphyrinogen III GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coproporphyrinogen III GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coproporphyrinogen III GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coproporphyrinogen III GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coproporphyrinogen III GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coproporphyrinogen III GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coproporphyrinogen III GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coproporphyrinogen III GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coproporphyrinogen III GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coproporphyrinogen III GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coproporphyrinogen III GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coproporphyrinogen III GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coproporphyrinogen III GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coproporphyrinogen III GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coproporphyrinogen III GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coproporphyrinogen III GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coproporphyrinogen III 10V, Positive-QTOF	splash10-002f-0000049000-0387f74262a47cf81121	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coproporphyrinogen III 20V, Positive-QTOF	splash10-05mn-0000095000-92704e3251119447de7c	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coproporphyrinogen III 40V, Positive-QTOF	splash10-0a4i-0000190000-117c439eaa250aa4b3b3	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coproporphyrinogen III 10V, Positive-QTOF	splash10-002f-0000049000-0387f74262a47cf81121	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coproporphyrinogen III 20V, Positive-QTOF	splash10-05mn-0000095000-92704e3251119447de7c	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coproporphyrinogen III 40V, Positive-QTOF	splash10-0a4i-0000190000-117c439eaa250aa4b3b3	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coproporphyrinogen III 10V, Negative-QTOF	splash10-052f-0000029000-96c0bca58c9caf08416f	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coproporphyrinogen III 20V, Negative-QTOF	splash10-052g-1000079000-1da57e7f8a138a6c5516	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coproporphyrinogen III 40V, Negative-QTOF	splash10-052g-7000097000-2c52075e18d7d944ae80	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coproporphyrinogen III 10V, Negative-QTOF	splash10-052f-0000029000-96c0bca58c9caf08416f	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coproporphyrinogen III 20V, Negative-QTOF	splash10-052g-1000079000-1da57e7f8a138a6c5516	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coproporphyrinogen III 40V, Negative-QTOF	splash10-052g-7000097000-2c52075e18d7d944ae80	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coproporphyrinogen III 10V, Negative-QTOF	splash10-0a4l-0000019000-0ab4e0263cb7a6f3f8ff	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coproporphyrinogen III 20V, Negative-QTOF	splash10-05te-0000096000-dbcc904bd06bb15770cf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coproporphyrinogen III 40V, Negative-QTOF	splash10-014i-0000090000-873dcdb0fbed0fef5d75	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coproporphyrinogen III 10V, Positive-QTOF	splash10-0006-0000019000-5432645efaaa860e5770	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coproporphyrinogen III 20V, Positive-QTOF	splash10-003u-0000098000-e73b7cc718729b01bbe4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coproporphyrinogen III 40V, Positive-QTOF	splash10-00kb-1000092000-b034ed98f0385ea7fadb	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Porphyrin Metabolism
Acute Intermittent Porphyria		Not Available
Porphyria Variegata (PV)		Not Available
Congenital Erythropoietic Porphyria (CEP) or Gunther Disease		Not Available
Hereditary Coproporphyria (HCP)		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB04461

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

COPROPORPHYRINOGEN_III

BiGG ID

41515

Wikipedia Link

Coproporphyrinogen III

METLIN ID

6116

PubChem Compound

321

PDB ID

Not Available

ChEBI ID

15439

Food Biomarker Ontology

Not Available

VMH ID

CPPPG3

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Shoolingin-Jordan, Peter M. The biosynthesis of coproporphyrinogen III. Porphyrin Handbook (2003), 12 33-74.

Material Safety Data Sheet (MSDS)

Not Available

General References

Doss MO: Porphyrinurias and occupational disease. Ann N Y Acad Sci. 1987;514:204-18. [PubMed:3327428 ]
Winkelman JW, Collins GH: Neurotoxicity of tetraphenylporphinesulfonate TPPS4 and its relation to photodynamic therapy. Photochem Photobiol. 1987 Nov;46(5):801-7. [PubMed:3441503 ]

Enzymes

Enzyme Details

1. Uroporphyrinogen decarboxylase

General function:: Involved in uroporphyrinogen decarboxylase activity
Specific function:: Catalyzes the decarboxylation of four acetate groups of uroporphyrinogen-III to yield coproporphyrinogen-III.
Gene Name:: UROD
Uniprot ID:: P06132
Molecular weight:: 40786.58

Reactions

Uroporphyrinogen III → Coproporphyrinogen III + CO(2)	details
Uroporphyrinogen III → Coproporphyrinogen III + Carbon dioxide	details

Enzyme Details

2. Coproporphyrinogen-III oxidase, mitochondrial

General function:: Involved in coproporphyrinogen oxidase activity
Specific function:: Key enzyme in heme biosynthesis. Catalyzes the oxidative decarboxylation of propionic acid side chains of rings A and B of coproporphyrinogen III.
Gene Name:: CPOX
Uniprot ID:: P36551
Molecular weight:: 50151.605

Reactions

Coproporphyrinogen III + Oxygen + Hydrogen Ion → Protoporphyrinogen IX + CO(2) + Water	details
Coproporphyrinogen III + Oxygen → Protoporphyrinogen IX + Carbon dioxide + Water	details

Enzyme Details

3. Uroporphyrinogen-III synthase

General function:: Involved in uroporphyrinogen-III synthase activity
Specific function:: Catalyzes cyclization of the linear tetrapyrrole, hydroxymethylbilane, to the macrocyclic uroporphyrinogen III, the branch point for the various sub-pathways leading to the wide diversity of porphyrins. Porphyrins act as cofactors for a multitude of enzymes that perform a variety of processes within the cell such as methionine synthesis (vitamin B12) or oxygen transport (heme).
Gene Name:: UROS
Uniprot ID:: P10746
Molecular weight:: 28627.37

Enzyme Details

4. N-acetyltransferase 14

General function:: Involved in N-acetyltransferase activity
Specific function:: Probable acetyltransferase that binds the 5'-GGACTACAG- 3' sequence of coproporphyrinogen oxidase promoter. Able to activate transcription of a reporter construct in vitro
Gene Name:: NAT14
Uniprot ID:: Q8WUY8
Molecular weight:: 21650.2

Showing metabocard for Coproporphyrinogen III (HMDB0001261)

MOL for HMDB0001261 (Coproporphyrinogen III)

3D MOL for HMDB0001261 (Coproporphyrinogen III)

3D SDF for HMDB0001261 (Coproporphyrinogen III)

3D-SDF for HMDB0001261 (Coproporphyrinogen III)

PDB for HMDB0001261 (Coproporphyrinogen III)

3D PDB for HMDB0001261 (Coproporphyrinogen III)

SMILES for HMDB0001261 (Coproporphyrinogen III)

INCHI for HMDB0001261 (Coproporphyrinogen III)

Structure for HMDB0001261 (Coproporphyrinogen III)

3D Structure for HMDB0001261 (Coproporphyrinogen III)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions