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Showing metabocard for Heme (HMDB0003178)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2006-05-22 15:12:38 UTC
Update Date2020-04-22 23:33:23 UTC
HMDB IDHMDB0003178
Secondary Accession Numbers
  • HMDB03178
Metabolite Identification
Common NameHeme
DescriptionHeme is the color-furnishing portion of hemoglobin. It is found free in tissues and as the prosthetic group in many hemeproteins. A heme or haem is a prosthetic group that consists of an iron atom contained in the center of a large heterocyclic organic ring called a porphyrin. Not all porphyrins contain iron, but a substantial fraction of porphyrin-containing metalloproteins have heme as their prosthetic subunit; these are known as hemoproteins.
Structure
Data?1582752265
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0003178 (Heme)

  Mrv1652309042000282D          

 43 50  0  0  0  0            999 V2000
   -1.6487    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696   -0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305   -1.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096   -1.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487   -0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8557    0.8557    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8557   -0.8557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348   -0.8557    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0244    1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213    1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610    2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745    2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662   -1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630   -1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244   -1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213   -1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535    2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504    3.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662    1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630    1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0765    2.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400   -2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535   -2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504   -3.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610   -2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745   -2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4714   -3.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4608   -4.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6639   -3.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806   -4.4360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016   -4.4360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848   -3.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4817   -4.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348    0.8557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Fe  0  6  0  0  0  0  0  0  0  0  0  0
  1 42  1  0  0  0  0
 16  1  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
 42  2  1  0  0  0  0
 24  2  2  0  0  0  0
  3  4  2  0  0  0  0
  4 13  1  0  0  0  0
 18  4  1  0  0  0  0
  5  6  1  0  0  0  0
 13  5  2  0  0  0  0
 27  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
 33  8  1  0  0  0  0
 14  8  1  0  0  0  0
 10  9  1  0  0  0  0
 15 10  2  0  0  0  0
 30 10  1  0  0  0  0
 11 12  2  0  0  0  0
 15 11  1  0  0  0  0
 22 11  1  0  0  0  0
 13 43  1  0  0  0  0
 43 14  1  0  0  0  0
 15 43  1  0  0  0  0
 24 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 27  2  0  0  0  0
 18 19  1  0  0  0  0
 20 33  2  0  0  0  0
 20 21  1  0  0  0  0
 22 30  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 40  1  0  0  0  0
 37 36  1  0  0  0  0
 37 38  2  0  0  0  0
 40 39  1  0  0  0  0
 40 41  2  0  0  0  0
 42 43  1  0  0  0  0
M  CHG  3  13   1  15   1  43  -2
M  END
Download

3D MOL for HMDB0003178 (Heme)

HMDB0003178
     RDKit          3D
Heme
 75 82  0  0  0  0  0  0  0  0999 V2000
   -3.8012   -3.7483   -2.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825   -2.7840   -2.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8632   -1.6453   -2.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280   -0.5865   -3.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4990   -0.3954   -4.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800    0.4709   -2.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1297    1.7644   -2.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047    2.6543   -1.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384    4.0118   -1.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585    4.9926   -2.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818    4.5910   -3.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771    4.3624   -0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0656    5.7464   -0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1258    3.1844   -0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8322    2.2587   -0.7259 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3502    0.4231   -0.5674 Fe  0  0  0  0  0  4  0  0  0  0  0  0
   -0.7363   -0.5652    0.9731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8652   -1.3331    0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7165   -2.0149    2.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016   -2.7183    2.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -2.0428    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3470   -2.9395    3.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -4.3065    2.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1089   -5.3186    3.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850   -5.9214    4.5178 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4803   -5.1024    3.8255 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2820   -1.3570    1.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5642   -1.3132    1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1249   -0.3503    0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5140    0.4949   -0.5888 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.1406    1.7734   -0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5683    2.9630   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5412    1.3902   -0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7119    2.3334   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475    0.0889    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7459   -0.7724   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4085   -1.1736    1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289   -1.9367    2.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5130   -3.1885    2.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1337   -1.3988    3.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5723   -1.6889   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2437   -1.2992   -1.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3739   -0.3906   -1.8815 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.4825   -4.5767   -2.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9262   -3.9730   -1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5958   -2.6337   -3.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3777    0.2188   -4.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8685   -1.3790   -5.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8655    0.1032   -5.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8124    2.2145   -3.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983    5.4070   -2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8427    5.3209   -4.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5322    4.0736   -4.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    6.4154   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638    6.2062    0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    5.7920   -0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5742   -2.6183    4.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7703   -2.2438    2.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8309   -3.7864    2.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2841   -3.0331    4.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3369   -2.5411    3.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6139   -4.6821    2.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8858   -4.2064    1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6963   -4.7004    4.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131   -2.2857    1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290    3.7993    0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4498    3.1962   -0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7996    2.7074    0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6171    1.8632   -0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5083   -0.2670   -0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5345   -1.7277   -0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2901   -1.8195    0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8865   -0.3122    1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405   -0.5577    3.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4878   -2.2470    0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  3
  9 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 21 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 18 41  2  0
 41 42  1  0
 42 43  2  0
 42  3  1  0
 43  6  1  0
 15  8  1  0
 30 16  1  0
 32 14  1  0
 43 16  1  0
 27 17  1  0
 35 29  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  5 47  1  0
  5 48  1  0
  5 49  1  0
  7 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 26 64  1  0
 28 65  1  0
 32 66  1  0
 34 67  1  0
 34 68  1  0
 34 69  1  0
 36 70  1  0
 36 71  1  0
 37 72  1  0
 37 73  1  0
 40 74  1  0
 41 75  1  0
M  CHG  3  16  -2  30   1  43   1
M  END
Download

3D SDF for HMDB0003178 (Heme)

  Mrv1652309042000282D          

 43 50  0  0  0  0            999 V2000
   -1.6487    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696   -0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305   -1.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096   -1.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487   -0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8557    0.8557    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8557   -0.8557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348   -0.8557    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0244    1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213    1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610    2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745    2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662   -1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630   -1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244   -1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213   -1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535    2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504    3.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662    1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630    1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0765    2.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400   -2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535   -2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504   -3.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610   -2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745   -2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4714   -3.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4608   -4.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6639   -3.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806   -4.4360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016   -4.4360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848   -3.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4817   -4.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348    0.8557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Fe  0  6  0  0  0  0  0  0  0  0  0  0
  1 42  1  0  0  0  0
 16  1  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
 42  2  1  0  0  0  0
 24  2  2  0  0  0  0
  3  4  2  0  0  0  0
  4 13  1  0  0  0  0
 18  4  1  0  0  0  0
  5  6  1  0  0  0  0
 13  5  2  0  0  0  0
 27  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
 33  8  1  0  0  0  0
 14  8  1  0  0  0  0
 10  9  1  0  0  0  0
 15 10  2  0  0  0  0
 30 10  1  0  0  0  0
 11 12  2  0  0  0  0
 15 11  1  0  0  0  0
 22 11  1  0  0  0  0
 13 43  1  0  0  0  0
 43 14  1  0  0  0  0
 15 43  1  0  0  0  0
 24 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 27  2  0  0  0  0
 18 19  1  0  0  0  0
 20 33  2  0  0  0  0
 20 21  1  0  0  0  0
 22 30  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 40  1  0  0  0  0
 37 36  1  0  0  0  0
 37 38  2  0  0  0  0
 40 39  1  0  0  0  0
 40 41  2  0  0  0  0
 42 43  1  0  0  0  0
M  CHG  3  13   1  15   1  43  -2
M  END
> <DATABASE_ID>
HMDB0003178

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(CCC(O)=O)C2=CC3=[N+]4C(=CC5=C(C)C(C=C)=C6C=C7C(C)=C(C=C)C8=[N+]7[Fe--]4(N2C1=C8)N56)C(C)=C3CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;

> <INCHI_KEY>
KABFMIBPWCXCRK-RGGAHWMASA-L

> <FORMULA>
C34H32FeN4O4

> <MOLECULAR_WEIGHT>
616.487

> <EXACT_MASS>
616.177297665

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
69.4368053844803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,20-bis(2-carboxyethyl)-10,15-diethenyl-5,9,14,19-tetramethyl-2lambda5,22,23lambda5,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)-1,1-diuide

> <ALOGPS_LOGP>
-1.01

> <JCHEM_LOGP>
2.1870516170565084

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9520241238866456

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.349334877400747

> <JCHEM_POLAR_SURFACE_AREA>
92.22

> <JCHEM_REFRACTIVITY>
169.76940000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,20-bis(2-carboxyethyl)-10,15-diethenyl-5,9,14,19-tetramethyl-2lambda5,22,23lambda5,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)-1,1-diuide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0003178 (Heme)

HMDB0003178
     RDKit          3D
Heme
 75 82  0  0  0  0  0  0  0  0999 V2000
   -3.8012   -3.7483   -2.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825   -2.7840   -2.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8632   -1.6453   -2.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280   -0.5865   -3.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4990   -0.3954   -4.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800    0.4709   -2.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1297    1.7644   -2.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047    2.6543   -1.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384    4.0118   -1.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585    4.9926   -2.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818    4.5910   -3.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771    4.3624   -0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0656    5.7464   -0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1258    3.1844   -0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8322    2.2587   -0.7259 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3502    0.4231   -0.5674 Fe  0  0  0  0  0  4  0  0  0  0  0  0
   -0.7363   -0.5652    0.9731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8652   -1.3331    0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7165   -2.0149    2.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016   -2.7183    2.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -2.0428    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3470   -2.9395    3.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -4.3065    2.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1089   -5.3186    3.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850   -5.9214    4.5178 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4803   -5.1024    3.8255 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2820   -1.3570    1.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5642   -1.3132    1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1249   -0.3503    0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5140    0.4949   -0.5888 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.1406    1.7734   -0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5683    2.9630   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5412    1.3902   -0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7119    2.3334   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475    0.0889    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7459   -0.7724   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4085   -1.1736    1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289   -1.9367    2.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5130   -3.1885    2.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1337   -1.3988    3.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5723   -1.6889   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2437   -1.2992   -1.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3739   -0.3906   -1.8815 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.4825   -4.5767   -2.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9262   -3.9730   -1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5958   -2.6337   -3.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3777    0.2188   -4.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8685   -1.3790   -5.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8655    0.1032   -5.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8124    2.2145   -3.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983    5.4070   -2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8427    5.3209   -4.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5322    4.0736   -4.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    6.4154   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638    6.2062    0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    5.7920   -0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5742   -2.6183    4.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7703   -2.2438    2.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8309   -3.7864    2.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2841   -3.0331    4.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3369   -2.5411    3.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6139   -4.6821    2.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8858   -4.2064    1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6963   -4.7004    4.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131   -2.2857    1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290    3.7993    0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4498    3.1962   -0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7996    2.7074    0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6171    1.8632   -0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5083   -0.2670   -0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5345   -1.7277   -0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2901   -1.8195    0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8865   -0.3122    1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405   -0.5577    3.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4878   -2.2470    0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  3
  9 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 21 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 18 41  2  0
 41 42  1  0
 42 43  2  0
 42  3  1  0
 43  6  1  0
 15  8  1  0
 30 16  1  0
 32 14  1  0
 43 16  1  0
 27 17  1  0
 35 29  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  5 47  1  0
  5 48  1  0
  5 49  1  0
  7 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 26 64  1  0
 28 65  1  0
 32 66  1  0
 34 67  1  0
 34 68  1  0
 34 69  1  0
 36 70  1  0
 36 71  1  0
 37 72  1  0
 37 73  1  0
 40 74  1  0
 41 75  1  0
M  CHG  3  16  -2  30   1  43   1
M  END
Download

PDB for HMDB0003178 (Heme)

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0      -3.078   1.325   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.325   3.117   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   3.896   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.364   3.117   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.117   1.325   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.896   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.117  -1.325   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.364  -3.117   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -3.896   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.325  -3.117   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.078  -1.325   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.857   0.000   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.597   1.597   0.000  0.00  0.00           N+1
HETATM   14  N   UNK     0       1.597  -1.597   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      -1.558  -1.597   0.000  0.00  0.00           N+1
HETATM   16  C   UNK     0      -3.779   2.727   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.266   3.126   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.727   3.818   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.126   5.305   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.857  -2.727   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.344  -3.126   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.779  -2.727   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.266  -3.126   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.688   3.818   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.087   5.305   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.574   5.704   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.857   2.727   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.344   3.126   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.743   4.613   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.688  -3.818   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.087  -5.305   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.574  -5.704   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.727  -3.818   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.126  -5.305   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.613  -5.704   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.460  -7.590   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.973  -7.192   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.884  -8.281   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       3.923  -8.281   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.012  -7.192   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.499  -7.590   0.000  0.00  0.00           O+0
HETATM   42  N   UNK     0      -1.558   1.597   0.000  0.00  0.00           N+0
HETATM   43 Fe   UNK     0       0.000   0.000   0.000  0.00  0.00          Fe-2
CONECT    1   42   16   12                                                  
CONECT    2    3   42   24                                                  
CONECT    3    2    4                                                       
CONECT    4    3   13   18                                                  
CONECT    5    6   13   27                                                  
CONECT    6    5    7                                                       
CONECT    7    6   14   20                                                  
CONECT    8    9   33   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   15   30                                                  
CONECT   11   12   15   22                                                  
CONECT   12    1   11                                                       
CONECT   13    4    5   43                                                  
CONECT   14    7    8   43                                                  
CONECT   15   10   11   43                                                  
CONECT   16    1   24   17                                                  
CONECT   17   16                                                            
CONECT   18    4   27   19                                                  
CONECT   19   18                                                            
CONECT   20    7   33   21                                                  
CONECT   21   20                                                            
CONECT   22   11   30   23                                                  
CONECT   23   22                                                            
CONECT   24    2   16   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27    5   18   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   10   22   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   37                                                       
CONECT   33    8   20   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   40                                                       
CONECT   36   37                                                            
CONECT   37   32   36   38                                                  
CONECT   38   37                                                            
CONECT   39   40                                                            
CONECT   40   35   39   41                                                  
CONECT   41   40                                                            
CONECT   42    1    2   43                                                  
CONECT   43   13   14   15   42                                             
MASTER        0    0    0    0    0    0    0    0   43    0  100    0
END
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3D PDB for HMDB0003178 (Heme)

COMPND    HMDB0003178
HETATM    1  C1  UNL     1      -3.801  -3.748  -2.090  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.782  -2.784  -2.995  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.863  -1.645  -2.800  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.728  -0.586  -3.633  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.499  -0.395  -4.906  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.080   0.471  -2.812  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.130   1.764  -2.840  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.405   2.654  -1.925  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.638   4.012  -1.617  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.258   4.993  -2.543  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.382   4.591  -3.816  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.577   4.362  -0.747  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.066   5.746  -0.551  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.126   3.184  -0.451  1.00  0.00           C  
HETATM   15  N1  UNL     1      -0.832   2.259  -0.726  1.00  0.00           N  
HETATM   16 FE1  UNL     1      -0.350   0.423  -0.567  1.00  0.00          FE2-
HETATM   17  N2  UNL     1      -0.736  -0.565   0.973  1.00  0.00           N  
HETATM   18  C15 UNL     1      -1.865  -1.333   0.931  1.00  0.00           C  
HETATM   19  C16 UNL     1      -1.716  -2.015   2.160  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.802  -2.718   2.918  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.357  -2.043   2.463  1.00  0.00           C  
HETATM   22  C19 UNL     1       0.347  -2.939   3.436  1.00  0.00           C  
HETATM   23  C20 UNL     1       0.429  -4.306   2.744  1.00  0.00           C  
HETATM   24  C21 UNL     1       1.109  -5.319   3.585  1.00  0.00           C  
HETATM   25  O1  UNL     1       0.485  -5.921   4.518  1.00  0.00           O  
HETATM   26  O2  UNL     1       2.480  -5.102   3.826  1.00  0.00           O  
HETATM   27  C22 UNL     1       0.282  -1.357   1.431  1.00  0.00           C  
HETATM   28  C23 UNL     1       1.564  -1.313   1.118  1.00  0.00           C  
HETATM   29  C24 UNL     1       2.125  -0.350   0.177  1.00  0.00           C  
HETATM   30  N3  UNL     1       1.514   0.495  -0.589  1.00  0.00           N1+
HETATM   31  C25 UNL     1       2.141   1.773  -0.411  1.00  0.00           C  
HETATM   32  C26 UNL     1       1.568   2.963  -0.346  1.00  0.00           C  
HETATM   33  C27 UNL     1       3.541   1.390  -0.244  1.00  0.00           C  
HETATM   34  C28 UNL     1       4.712   2.333  -0.221  1.00  0.00           C  
HETATM   35  C29 UNL     1       3.547   0.089   0.120  1.00  0.00           C  
HETATM   36  C30 UNL     1       4.746  -0.772  -0.028  1.00  0.00           C  
HETATM   37  C31 UNL     1       5.409  -1.174   1.243  1.00  0.00           C  
HETATM   38  C32 UNL     1       4.629  -1.937   2.199  1.00  0.00           C  
HETATM   39  O3  UNL     1       4.513  -3.189   2.013  1.00  0.00           O  
HETATM   40  O4  UNL     1       4.134  -1.399   3.401  1.00  0.00           O  
HETATM   41  C33 UNL     1      -2.572  -1.689  -0.130  1.00  0.00           C  
HETATM   42  C34 UNL     1      -2.244  -1.299  -1.495  1.00  0.00           C  
HETATM   43  N4  UNL     1      -1.374  -0.391  -1.881  1.00  0.00           N1+
HETATM   44  H1  UNL     1      -4.482  -4.577  -2.251  1.00  0.00           H  
HETATM   45  H2  UNL     1      -2.926  -3.973  -1.502  1.00  0.00           H  
HETATM   46  H3  UNL     1      -4.596  -2.634  -3.682  1.00  0.00           H  
HETATM   47  H4  UNL     1      -4.378   0.219  -4.626  1.00  0.00           H  
HETATM   48  H5  UNL     1      -3.868  -1.379  -5.207  1.00  0.00           H  
HETATM   49  H6  UNL     1      -2.865   0.103  -5.662  1.00  0.00           H  
HETATM   50  H7  UNL     1      -2.812   2.214  -3.582  1.00  0.00           H  
HETATM   51  H8  UNL     1      -3.198   5.407  -2.143  1.00  0.00           H  
HETATM   52  H9  UNL     1      -2.843   5.321  -4.502  1.00  0.00           H  
HETATM   53  H10 UNL     1      -1.532   4.074  -4.291  1.00  0.00           H  
HETATM   54  H11 UNL     1      -0.398   6.415  -1.394  1.00  0.00           H  
HETATM   55  H12 UNL     1      -0.464   6.206   0.386  1.00  0.00           H  
HETATM   56  H13 UNL     1       1.037   5.792  -0.550  1.00  0.00           H  
HETATM   57  H14 UNL     1      -2.574  -2.618   4.017  1.00  0.00           H  
HETATM   58  H15 UNL     1      -3.770  -2.244   2.701  1.00  0.00           H  
HETATM   59  H16 UNL     1      -2.831  -3.786   2.610  1.00  0.00           H  
HETATM   60  H17 UNL     1      -0.284  -3.033   4.338  1.00  0.00           H  
HETATM   61  H18 UNL     1       1.337  -2.541   3.651  1.00  0.00           H  
HETATM   62  H19 UNL     1      -0.614  -4.682   2.539  1.00  0.00           H  
HETATM   63  H20 UNL     1       0.886  -4.206   1.744  1.00  0.00           H  
HETATM   64  H21 UNL     1       2.696  -4.700   4.747  1.00  0.00           H  
HETATM   65  H22 UNL     1       2.113  -2.286   1.051  1.00  0.00           H  
HETATM   66  H23 UNL     1       2.129   3.799   0.109  1.00  0.00           H  
HETATM   67  H24 UNL     1       4.450   3.196  -0.852  1.00  0.00           H  
HETATM   68  H25 UNL     1       4.800   2.707   0.814  1.00  0.00           H  
HETATM   69  H26 UNL     1       5.617   1.863  -0.626  1.00  0.00           H  
HETATM   70  H27 UNL     1       5.508  -0.267  -0.682  1.00  0.00           H  
HETATM   71  H28 UNL     1       4.535  -1.728  -0.581  1.00  0.00           H  
HETATM   72  H29 UNL     1       6.290  -1.819   0.937  1.00  0.00           H  
HETATM   73  H30 UNL     1       5.886  -0.312   1.762  1.00  0.00           H  
HETATM   74  H31 UNL     1       3.541  -0.558   3.360  1.00  0.00           H  
HETATM   75  H32 UNL     1      -3.488  -2.247   0.068  1.00  0.00           H  
CONECT    1    2    2   44   45
CONECT    2    3   46
CONECT    3    4    4   42
CONECT    4    5    6
CONECT    5   47   48   49
CONECT    6    7    7   43
CONECT    7    8   50
CONECT    8    9    9   15
CONECT    9   10   12
CONECT   10   11   11   51
CONECT   11   52   53
CONECT   12   13   14   14
CONECT   13   54   55   56
CONECT   14   15   32
CONECT   15   16
CONECT   16   17   30   43
CONECT   17   18   27
CONECT   18   19   41   41
CONECT   19   20   21   21
CONECT   20   57   58   59
CONECT   21   22   27
CONECT   22   23   60   61
CONECT   23   24   62   63
CONECT   24   25   25   26
CONECT   26   64
CONECT   27   28   28
CONECT   28   29   65
CONECT   29   30   30   35
CONECT   30   31
CONECT   31   32   32   33
CONECT   32   66
CONECT   33   34   35   35
CONECT   34   67   68   69
CONECT   35   36
CONECT   36   37   70   71
CONECT   37   38   72   73
CONECT   38   39   39   40
CONECT   40   74
CONECT   41   42   75
CONECT   42   43   43
END
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SMILES for HMDB0003178 (Heme)

CC1=C(CCC(O)=O)C2=CC3=[N+]4C(=CC5=C(C)C(C=C)=C6C=C7C(C)=C(C=C)C8=[N+]7[Fe--]4(N2C1=C8)N56)C(C)=C3CCC(O)=O
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INCHI for HMDB0003178 (Heme)

InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
[3,7,12,17-Tetramethyl-8,13-divinylporphyrin-2,18-dipropanoato(2-)]iron(II)ChEBI
[Fe(ppix)]ChEBI
Fe(ppix)ChEBI
FerroprotohemeChEBI
Ferroprotoporphyrin IXChEBI
Ferrous protohemeChEBI
Ferrous protoheme IXChEBI
HaemChEBI
Iron(II) protoporphyrin IXChEBI
ProtoferrohemeChEBI
ProtohemeChEBI
Heme bKegg
Protoheme IXKegg
HemeChEBI
Chemical FormulaC34H32FeN4O4
Average Molecular Weight616.487
Monoisotopic Molecular Weight616.177297665
IUPAC Name4,20-bis(2-carboxyethyl)-10,15-diethenyl-5,9,14,19-tetramethyl-2lambda5,22,23lambda5,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)-1,1-diuide
Traditional Name4,20-bis(2-carboxyethyl)-10,15-diethenyl-5,9,14,19-tetramethyl-2lambda5,22,23lambda5,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)-1,1-diuide
CAS Registry Number14875-96-8
SMILES
CC1=C(CCC(O)=O)C2=CC3=[N+]4C(=CC5=C(C)C(C=C)=C6C=C7C(C)=C(C=C)C8=[N+]7[Fe--]4(N2C1=C8)N56)C(C)=C3CCC(O)=O
InChI Identifier
InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChI KeyKABFMIBPWCXCRK-RGGAHWMASA-L
Chemical Taxonomy
ClassificationNot classified
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Mitochondria
Biospecimen Locations
  • Feces
  • Saliva
Tissue Locations
  • Epidermis
  • Placenta
Pathways
Normal Concentrations
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB031136
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC00032
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHeme
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID17627
Food Biomarker OntologyNot Available
VMH IDPHEME
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Ono F, Sharma BK, Smith CC, Burnett JW, Aurelian L: CD34+ cells in the peripheral blood transport herpes simplex virus DNA fragments to the skin of patients with erythema multiforme (HAEM). J Invest Dermatol. 2005 Jun;124(6):1215-24. [PubMed:15955097 ]
  2. Allhorn M, Lundqvist K, Schmidtchen A, Akerstrom B: Heme-scavenging role of alpha1-microglobulin in chronic ulcers. J Invest Dermatol. 2003 Sep;121(3):640-6. [PubMed:12925227 ]
  3. Walczyk T, von Blanckenburg F: Natural iron isotope variations in human blood. Science. 2002 Mar 15;295(5562):2065-6. [PubMed:11896276 ]
  4. Kuhnel A, Gross U, Doss MO: Hereditary coproporphyria in Germany: clinical-biochemical studies in 53 patients. Clin Biochem. 2000 Aug;33(6):465-73. [PubMed:11074238 ]
  5. Zhang JP, Normark S: Induction of gene expression in Escherichia coli after pilus-mediated adherence. Science. 1996 Aug 30;273(5279):1234-6. [PubMed:8703059 ]
  6. Taylor TD, Litt M, Kramer P, Pandolfo M, Angelini L, Nardocci N, Davis S, Pineda M, Hattori H, Flett PJ, Cilio MR, Bertini E, Hayflick SJ: Homozygosity mapping of Hallervorden-Spatz syndrome to chromosome 20p12.3-p13. Nat Genet. 1996 Dec;14(4):479-81. [PubMed:8944032 ]
  7. Park KK, Park JH, Jung YJ, Chung WY: Inhibitory effects of chlorophyllin, hemin and tetrakis(4-benzoic acid)porphyrin on oxidative DNA damage and mouse skin inflammation induced by 12-O-tetradecanoylphorbol-13-acetate as a possible anti-tumor promoting mechanism. Mutat Res. 2003 Dec 9;542(1-2):89-97. [PubMed:14644357 ]
  8. Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Only showing the first 10 proteins. There are 170 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. 5-aminolevulinate synthase, erythroid-specific, mitochondrial
General function:
Involved in 5-aminolevulinate synthase activity
Specific function:
Not Available
Gene Name:
ALAS2
Uniprot ID:
P22557
Molecular weight:
64632.86
Enzyme Details
2. 5-aminolevulinate synthase, nonspecific, mitochondrial
General function:
Involved in 5-aminolevulinate synthase activity
Specific function:
Not Available
Gene Name:
ALAS1
Uniprot ID:
P13196
Molecular weight:
70580.325
Enzyme Details
3. Succinate dehydrogenase cytochrome b560 subunit, mitochondrial
General function:
Involved in succinate dehydrogenase activity
Specific function:
Membrane-anchoring subunit of succinate dehydrogenase (SDH) that is involved in complex II of the mitochondrial electron transport chain and is responsible for transferring electrons from succinate to ubiquinone (coenzyme Q).
Gene Name:
SDHC
Uniprot ID:
Q99643
Molecular weight:
16650.185
Enzyme Details
4. Aldehyde oxidase
General function:
Involved in oxidoreductase activity
Specific function:
Not Available
Gene Name:
AOX1
Uniprot ID:
Q06278
Molecular weight:
147916.735
Enzyme Details
5. Heme oxygenase 2
General function:
Involved in heme oxygenase (decyclizing) activity
Specific function:
Heme oxygenase cleaves the heme ring at the alpha methene bridge to form biliverdin. Biliverdin is subsequently converted to bilirubin by biliverdin reductase. Under physiological conditions, the activity of heme oxygenase is highest in the spleen, where senescent erythrocytes are sequestrated and destroyed. Heme oxygenase 2 could be implicated in the production of carbon monoxide in brain where it could act as a neurotransmitter.
Gene Name:
HMOX2
Uniprot ID:
P30519
Molecular weight:
36032.615
Reactions
Heme + AH(2) + Oxygen → Biliverdin + Fe2+ + CO + A + Waterdetails
Enzyme Details
6. Succinate dehydrogenase [ubiquinone] cytochrome b small subunit, mitochondrial
General function:
Involved in iron ion binding
Specific function:
Membrane-anchoring subunit of succinate dehydrogenase (SDH) that is involved in complex II of the mitochondrial electron transport chain and is responsible for transferring electrons from succinate to ubiquinone (coenzyme Q) (By similarity).
Gene Name:
SDHD
Uniprot ID:
O14521
Molecular weight:
17042.82
Enzyme Details
7. NADPH--cytochrome P450 reductase
General function:
Involved in oxidoreductase activity
Specific function:
This enzyme is required for electron transfer from NADP to cytochrome P450 in microsomes. It can also provide electron transfer to heme oxygenase and cytochrome B5.
Gene Name:
POR
Uniprot ID:
P16435
Molecular weight:
77047.575
Enzyme Details
8. Heme oxygenase 1
General function:
Involved in heme oxygenase (decyclizing) activity
Specific function:
Heme oxygenase cleaves the heme ring at the alpha methene bridge to form biliverdin. Biliverdin is subsequently converted to bilirubin by biliverdin reductase. Under physiological conditions, the activity of heme oxygenase is highest in the spleen, where senescent erythrocytes are sequestrated and destroyed.
Gene Name:
HMOX1
Uniprot ID:
P09601
Molecular weight:
32818.345
Reactions
Heme + AH(2) + Oxygen → Biliverdin + Fe2+ + CO + A + Waterdetails
Enzyme Details
9. 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
Enzyme Details
10. 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

Transporters

Enzyme Details
1. Proton-coupled folate transporter
General function:
Involved in transmembrane transport
Specific function:
Has been shown to act both as an intestinal proton- coupled high-affinity folate transporter and as an intestinal heme transporter which mediates heme uptake from the gut lumen into duodenal epithelial cells. The iron is then released from heme and may be transported into the bloodstream. Dietary heme iron is an important nutritional source of iron. Shows a higher affinity for folate than heme
Gene Name:
SLC46A1
Uniprot ID:
Q96NT5
Molecular weight:
49770.0

Only showing the first 10 proteins. There are 170 proteins in total.

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