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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 09:45:29 UTC

Update Date

2021-09-24 09:45:29 UTC

HMDB ID

HMDB0304435

Secondary Accession Numbers

None

Metabolite Identification

Common Name

NADP+

Description

Nadp+, also known as nicotinamide adenine dinucleotide phosphate or nadp, is a member of the class of compounds known as (5'->5')-dinucleotides (5'->5')-dinucleotides are dinucleotides where the two bases are connected via a (5'->5')-phosphodiester linkage. Nadp+ is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). Nadp+ can be found in a number of food items such as small-leaf linden, redcurrant, root vegetables, and fenugreek, which makes nadp+ a potential biomarker for the consumption of these food products. Nadp+ can be found primarily in blood, as well as throughout all human tissues. Nadp+ exists in all eukaryotes, ranging from yeast to humans. In humans, nadp+ is involved in several metabolic pathways, some of which include folate malabsorption, hereditary, carprofen action pathway, valdecoxib action pathway, and glutathione metabolism. Nadp+ is also involved in several metabolic disorders, some of which include monoamine oxidase-a deficiency (MAO-A), apparent mineralocorticoid excess syndrome, hyperprolinemia type I, and hyperphenylalaninemia due to dhpr-deficiency. Moreover, nadp+ is found to be associated with pellagra. Nicotinamide adenine dinucleotide phosphate, abbreviated NADP+ or, in older notation, TPN (triphosphopyridine nucleotide), is a cofactor used in anabolic reactions, such as lipid and nucleic acid synthesis, which require NADPH as a reducing agent .

Structure

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

  Mrv1652305271900232D          

 48 52  0  0  1  0            999 V2000
   14.9465  -13.3520    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.3088   -9.0453    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   11.8914   -8.8634    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   15.3063  -10.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0082   -8.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5125  -12.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8187  -12.1581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9649   -9.5454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0608  -10.4281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2720  -10.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1304   -9.1816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6527   -8.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3463  -12.7860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5468  -13.9180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3806  -13.9523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8087   -9.7014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5733   -8.1022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8089   -8.3891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2096   -9.6245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1643   -6.3791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5310  -11.2243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5412   -8.7744    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   17.8096  -11.6076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8104   -9.7431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2010   -9.4140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1813  -10.4537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7814   -6.0193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2757  -11.9615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4971  -11.6886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7758  -11.3054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5160  -10.8638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5231   -9.8024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7007   -9.8698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7130   -8.9995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3826   -9.1086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8599  -10.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4742   -8.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0004  -10.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0311  -11.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7907  -10.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7490   -7.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7460   -8.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1614   -7.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3910  -10.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1584   -8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3661   -7.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4107   -9.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3690   -6.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  1  0  0  0
  2 18  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  6  0  0  0
  3 19  2  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
 28  6  1  6  0  0  0
 29  7  1  6  0  0  0
  8 36  1  0  0  0  0
 32  9  1  1  0  0  0
 33 10  1  1  0  0  0
 11 37  1  0  0  0  0
 20 48  2  0  0  0  0
 30 21  1  1  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 35 22  1  6  0  0  0
 22 41  1  0  0  0  0
 22 42  2  0  0  0  0
 23 39  2  0  0  0  0
 23 40  1  0  0  0  0
 24 38  2  0  0  0  0
 24 47  1  0  0  0  0
 25 44  1  0  0  0  0
 25 47  2  0  0  0  0
 26 44  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 36  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 37  1  6  0  0  0
 38 40  1  0  0  0  0
 40 44  2  0  0  0  0
 41 43  2  0  0  0  0
 42 45  1  0  0  0  0
 43 46  1  0  0  0  0
 43 48  1  0  0  0  0
 45 46  2  0  0  0  0
M  CHG  1  22   1
M  END

HMDB0304435
     RDKit          3D
NADP+
 77 81  0  0  0  0  0  0  0  0999 V2000
   11.5493    0.6993   -0.6464 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3037   -0.6804   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2339   -1.5222   -0.5350 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9587   -1.1118   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6493   -2.4508    0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3546   -2.8041    0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3707   -1.8437    0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6802   -0.5430    0.2949 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.6081    0.4058    0.4062 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3577   -0.1576    0.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5395    0.9958    0.4196 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0898    0.6349    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350    1.7793    0.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6872    1.4017    0.1463 P   0  0  1  0  0  5  0  0  0  0  0  0
    0.2763    0.5431    1.3121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915    2.8661    0.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547    0.6710   -1.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141   -0.8948   -1.1827 P   0  0  1  0  0  5  0  0  0  0  0  0
   -0.7579   -1.3524   -2.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656   -1.9138   -0.7400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303   -1.0629   -0.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4586   -0.1439   -0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547   -0.2768    0.7514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5495    0.6400    0.5029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6511    0.1223    1.1377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8791    0.8206    0.8164 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6263    1.5401    1.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6995    2.0496    1.0335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6558    1.6617   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5002    1.9055   -1.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6713    2.6847   -1.2148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1475    1.3464   -2.5001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0313    0.6022   -2.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2059    0.3630   -1.5636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5070    0.8912   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6790   -1.3099    0.6320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3884   -2.0946    1.5385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6401   -2.9389    0.8208 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.1746   -3.9382    1.8380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9371   -1.9512    0.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1400   -3.7814   -0.5550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1870   -1.6568    0.6711 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8830   -2.4319    1.7733 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901    1.7930   -0.7243 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9021    3.1637   -0.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5678    1.4237   -0.6876 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3685    2.5068   -0.3561 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9354   -0.2103   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7428    1.3592    0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5333    1.0567   -1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4525   -3.1877    0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1588   -3.8654    0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3763   -2.1772    0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7223    0.9369    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7057    1.5555    1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9175    0.1190   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8113   -0.0125    1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354    3.3804    0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1004   -2.0492    0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545    0.8832   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8377   -0.3091   -1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1125   -0.1771    1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4859    0.0732    2.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4199    1.7033    2.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5681    2.3124   -1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6318    3.6260   -0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7712    0.1628   -3.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0937   -1.4101   -0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3506   -1.6317    1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1887   -4.0323   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8808   -2.1030   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5560   -1.8927    2.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5967    1.4044   -1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8809    3.4180    0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8180    1.0240   -1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4595    2.5398    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1228    0.8525   -0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 13  1  1
 14 15  2  0
 14 16  1  0
 14 17  1  0
 18 17  1  6
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 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  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 25 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 38 41  1  0
 36 42  1  0
 42 43  1  0
 11 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
  8 48  2  0
 48  4  1  0
 46  9  1  0
 42 23  1  0
 35 26  1  0
 35 29  1  0
  1 49  1  0
  1 50  1  0
  5 51  1  0
  6 52  1  0
  7 53  1  0
  9 54  1  1
 11 55  1  1
 12 56  1  0
 12 57  1  0
 16 58  1  0
 20 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  1
 25 63  1  1
 27 64  1  0
 31 65  1  0
 31 66  1  0
 33 67  1  0
 36 68  1  6
 40 69  1  0
 41 70  1  0
 42 71  1  6
 43 72  1  0
 44 73  1  6
 45 74  1  0
 46 75  1  6
 47 76  1  0
 48 77  1  0
M  CHG  1   8   1
M  END

  Mrv1652305271900232D          

 48 52  0  0  1  0            999 V2000
   14.9465  -13.3520    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.3088   -9.0453    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   11.8914   -8.8634    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   15.3063  -10.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0082   -8.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5125  -12.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8187  -12.1581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9649   -9.5454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0608  -10.4281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2720  -10.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1304   -9.1816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6527   -8.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3463  -12.7860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5468  -13.9180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3806  -13.9523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8087   -9.7014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5733   -8.1022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8089   -8.3891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2096   -9.6245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1643   -6.3791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5310  -11.2243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5412   -8.7744    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   17.8096  -11.6076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8104   -9.7431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2010   -9.4140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1813  -10.4537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7814   -6.0193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2757  -11.9615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4971  -11.6886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7758  -11.3054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5160  -10.8638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5231   -9.8024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7007   -9.8698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7130   -8.9995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3826   -9.1086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8599  -10.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4742   -8.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0004  -10.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0311  -11.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7907  -10.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7490   -7.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7460   -8.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1614   -7.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3910  -10.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1584   -8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3661   -7.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4107   -9.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3690   -6.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  1  0  0  0
  2 18  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  6  0  0  0
  3 19  2  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
 28  6  1  6  0  0  0
 29  7  1  6  0  0  0
  8 36  1  0  0  0  0
 32  9  1  1  0  0  0
 33 10  1  1  0  0  0
 11 37  1  0  0  0  0
 20 48  2  0  0  0  0
 30 21  1  1  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 35 22  1  6  0  0  0
 22 41  1  0  0  0  0
 22 42  2  0  0  0  0
 23 39  2  0  0  0  0
 23 40  1  0  0  0  0
 24 38  2  0  0  0  0
 24 47  1  0  0  0  0
 25 44  1  0  0  0  0
 25 47  2  0  0  0  0
 26 44  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 36  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 37  1  6  0  0  0
 38 40  1  0  0  0  0
 40 44  2  0  0  0  0
 41 43  2  0  0  0  0
 42 45  1  0  0  0  0
 43 46  1  0  0  0  0
 43 48  1  0  0  0  0
 45 46  2  0  0  0  0
M  CHG  1  22   1
M  END
> <DATABASE_ID>
HMDB0304435

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

> <INCHI_KEY>
XJLXINKUBYWONI-NNYOXOHSSA-O

> <FORMULA>
C21H29N7O17P3

> <MOLECULAR_WEIGHT>
744.4129

> <EXACT_MASS>
744.083277073

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
60.89042519187588

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3R,4S,5R)-5-[({[({[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1lambda5-pyridin-1-ylium

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-10.400339179050357

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.8806057939297047

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6557887325664358

> <JCHEM_PKA_STRONGEST_BASIC>
4.002014556353763

> <JCHEM_POLAR_SURFACE_AREA>
364.7899999999999

> <JCHEM_REFRACTIVITY>
152.86979999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,3R,4S,5R)-5-{[({[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1lambda5-pyridin-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304435
     RDKit          3D
NADP+
 77 81  0  0  0  0  0  0  0  0999 V2000
   11.5493    0.6993   -0.6464 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3037   -0.6804   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2339   -1.5222   -0.5350 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9587   -1.1118   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6493   -2.4508    0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3546   -2.8041    0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3707   -1.8437    0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6802   -0.5430    0.2949 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.6081    0.4058    0.4062 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3577   -0.1576    0.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5395    0.9958    0.4196 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0898    0.6349    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350    1.7793    0.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6872    1.4017    0.1463 P   0  0  1  0  0  5  0  0  0  0  0  0
    0.2763    0.5431    1.3121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915    2.8661    0.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547    0.6710   -1.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141   -0.8948   -1.1827 P   0  0  1  0  0  5  0  0  0  0  0  0
   -0.7579   -1.3524   -2.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656   -1.9138   -0.7400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303   -1.0629   -0.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4586   -0.1439   -0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547   -0.2768    0.7514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5495    0.6400    0.5029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6511    0.1223    1.1377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8791    0.8206    0.8164 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6263    1.5401    1.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6995    2.0496    1.0335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6558    1.6617   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5002    1.9055   -1.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6713    2.6847   -1.2148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1475    1.3464   -2.5001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0313    0.6022   -2.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2059    0.3630   -1.5636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5070    0.8912   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6790   -1.3099    0.6320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3884   -2.0946    1.5385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6401   -2.9389    0.8208 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.1746   -3.9382    1.8380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9371   -1.9512    0.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1400   -3.7814   -0.5550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1870   -1.6568    0.6711 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8830   -2.4319    1.7733 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901    1.7930   -0.7243 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9021    3.1637   -0.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5678    1.4237   -0.6876 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3685    2.5068   -0.3561 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9354   -0.2103   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7428    1.3592    0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5333    1.0567   -1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4525   -3.1877    0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1588   -3.8654    0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3763   -2.1772    0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7223    0.9369    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7057    1.5555    1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9175    0.1190   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8113   -0.0125    1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354    3.3804    0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1004   -2.0492    0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545    0.8832   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8377   -0.3091   -1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1125   -0.1771    1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4859    0.0732    2.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4199    1.7033    2.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5681    2.3124   -1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6318    3.6260   -0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7712    0.1628   -3.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0937   -1.4101   -0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3506   -1.6317    1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1887   -4.0323   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8808   -2.1030   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5560   -1.8927    2.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5967    1.4044   -1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8809    3.4180    0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8180    1.0240   -1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4595    2.5398    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1228    0.8525   -0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 13  1  1
 14 15  2  0
 14 16  1  0
 14 17  1  0
 18 17  1  6
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 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  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 25 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 38 41  1  0
 36 42  1  0
 42 43  1  0
 11 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
  8 48  2  0
 48  4  1  0
 46  9  1  0
 42 23  1  0
 35 26  1  0
 35 29  1  0
  1 49  1  0
  1 50  1  0
  5 51  1  0
  6 52  1  0
  7 53  1  0
  9 54  1  1
 11 55  1  1
 12 56  1  0
 12 57  1  0
 16 58  1  0
 20 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  1
 25 63  1  1
 27 64  1  0
 31 65  1  0
 31 66  1  0
 33 67  1  0
 36 68  1  6
 40 69  1  0
 41 70  1  0
 42 71  1  6
 43 72  1  0
 44 73  1  6
 45 74  1  0
 46 75  1  6
 47 76  1  0
 48 77  1  0
M  CHG  1   8   1
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  P   UNK     0      27.900 -24.924   0.000  0.00  0.00           P+0
HETATM    2  P   UNK     0      24.843 -16.885   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      22.197 -16.545   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0      28.572 -19.837   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      16.815 -15.999   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      28.957 -23.803   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      25.795 -22.695   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      26.068 -17.818   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      18.780 -19.466   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      15.441 -19.739   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      20.777 -17.139   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      23.618 -15.951   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      26.780 -23.867   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      29.021 -25.980   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      26.844 -26.044   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      23.910 -18.109   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      21.603 -15.124   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      25.777 -15.660   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      22.791 -17.966   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      15.240 -11.908   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      30.858 -20.952   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      14.077 -16.379   0.000  0.00  0.00           N+1
HETATM   23  N   UNK     0      33.245 -21.668   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      31.379 -18.187   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      33.975 -17.573   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      35.805 -19.514   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      12.659 -11.236   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      28.515 -22.328   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      27.061 -21.819   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.448 -21.103   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      27.097 -20.279   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.776 -18.298   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.241 -18.424   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.131 -16.799   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.648 -17.003   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      25.872 -19.346   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.552 -16.205   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      31.734 -19.686   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      31.791 -22.177   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      33.209 -20.128   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.465 -14.889   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.593 -16.788   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.368 -13.808   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      34.330 -19.071   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.496 -15.707   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.883 -14.217   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      32.500 -17.131   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.755 -12.317   0.000  0.00  0.00           C+0
CONECT    1    6   13   14   15                                             
CONECT    2    8   12   16   18                                             
CONECT    3   11   12   17   19                                             
CONECT    4   30   31                                                       
CONECT    5   34   35                                                       
CONECT    6    1   28                                                       
CONECT    7   29                                                            
CONECT    8    2   36                                                       
CONECT    9   32                                                            
CONECT   10   33                                                            
CONECT   11    3   37                                                       
CONECT   12    2    3                                                       
CONECT   13    1                                                            
CONECT   14    1                                                            
CONECT   15    1                                                            
CONECT   16    2                                                            
CONECT   17    3                                                            
CONECT   18    2                                                            
CONECT   19    3                                                            
CONECT   20   48                                                            
CONECT   21   30   38   39                                                  
CONECT   22   35   41   42                                                  
CONECT   23   39   40                                                       
CONECT   24   38   47                                                       
CONECT   25   44   47                                                       
CONECT   26   44                                                            
CONECT   27   48                                                            
CONECT   28    6   29   30                                                  
CONECT   29    7   28   31                                                  
CONECT   30    4   21   28                                                  
CONECT   31    4   29   36                                                  
CONECT   32    9   33   34                                                  
CONECT   33   10   32   35                                                  
CONECT   34    5   32   37                                                  
CONECT   35    5   22   33                                                  
CONECT   36    8   31                                                       
CONECT   37   11   34                                                       
CONECT   38   21   24   40                                                  
CONECT   39   21   23                                                       
CONECT   40   23   38   44                                                  
CONECT   41   22   43                                                       
CONECT   42   22   45                                                       
CONECT   43   41   46   48                                                  
CONECT   44   25   26   40                                                  
CONECT   45   42   46                                                       
CONECT   46   43   45                                                       
CONECT   47   24   25                                                       
CONECT   48   20   27   43                                                  
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

COMPND    HMDB0304435
HETATM    1  N1  UNL     1      11.549   0.699  -0.646  1.00  0.00           N  
HETATM    2  C1  UNL     1      11.304  -0.680  -0.438  1.00  0.00           C  
HETATM    3  O1  UNL     1      12.234  -1.522  -0.535  1.00  0.00           O  
HETATM    4  C2  UNL     1       9.959  -1.112  -0.110  1.00  0.00           C  
HETATM    5  C3  UNL     1       9.649  -2.451   0.109  1.00  0.00           C  
HETATM    6  C4  UNL     1       8.355  -2.804   0.418  1.00  0.00           C  
HETATM    7  C5  UNL     1       7.371  -1.844   0.510  1.00  0.00           C  
HETATM    8  N2  UNL     1       7.680  -0.543   0.295  1.00  0.00           N1+
HETATM    9  C6  UNL     1       6.608   0.406   0.406  1.00  0.00           C  
HETATM   10  O2  UNL     1       5.358  -0.158   0.367  1.00  0.00           O  
HETATM   11  C7  UNL     1       4.540   0.996   0.420  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.090   0.635   0.263  1.00  0.00           C  
HETATM   13  O3  UNL     1       2.335   1.779   0.320  1.00  0.00           O  
HETATM   14  P1  UNL     1       0.687   1.402   0.146  1.00  0.00           P  
HETATM   15  O4  UNL     1       0.276   0.543   1.312  1.00  0.00           O  
HETATM   16  O5  UNL     1      -0.192   2.866   0.205  1.00  0.00           O  
HETATM   17  O6  UNL     1       0.355   0.671  -1.324  1.00  0.00           O  
HETATM   18  P2  UNL     1      -0.214  -0.895  -1.183  1.00  0.00           P  
HETATM   19  O7  UNL     1      -0.758  -1.352  -2.510  1.00  0.00           O  
HETATM   20  O8  UNL     1       1.066  -1.914  -0.740  1.00  0.00           O  
HETATM   21  O9  UNL     1      -1.430  -1.063  -0.036  1.00  0.00           O  
HETATM   22  C9  UNL     1      -2.459  -0.144  -0.261  1.00  0.00           C  
HETATM   23  C10 UNL     1      -3.555  -0.277   0.751  1.00  0.00           C  
HETATM   24  O10 UNL     1      -4.550   0.640   0.503  1.00  0.00           O  
HETATM   25  C11 UNL     1      -5.651   0.122   1.138  1.00  0.00           C  
HETATM   26  N3  UNL     1      -6.879   0.821   0.816  1.00  0.00           N  
HETATM   27  C12 UNL     1      -7.626   1.540   1.673  1.00  0.00           C  
HETATM   28  N4  UNL     1      -8.700   2.050   1.034  1.00  0.00           N  
HETATM   29  C13 UNL     1      -8.656   1.662  -0.250  1.00  0.00           C  
HETATM   30  C14 UNL     1      -9.500   1.906  -1.313  1.00  0.00           C  
HETATM   31  N5  UNL     1     -10.671   2.685  -1.215  1.00  0.00           N  
HETATM   32  N6  UNL     1      -9.148   1.346  -2.500  1.00  0.00           N  
HETATM   33  C15 UNL     1      -8.031   0.602  -2.599  1.00  0.00           C  
HETATM   34  N7  UNL     1      -7.206   0.363  -1.564  1.00  0.00           N  
HETATM   35  C16 UNL     1      -7.507   0.891  -0.369  1.00  0.00           C  
HETATM   36  C17 UNL     1      -5.679  -1.310   0.632  1.00  0.00           C  
HETATM   37  O11 UNL     1      -6.388  -2.095   1.539  1.00  0.00           O  
HETATM   38  P3  UNL     1      -7.640  -2.939   0.821  1.00  0.00           P  
HETATM   39  O12 UNL     1      -8.175  -3.938   1.838  1.00  0.00           O  
HETATM   40  O13 UNL     1      -8.937  -1.951   0.383  1.00  0.00           O  
HETATM   41  O14 UNL     1      -7.140  -3.781  -0.555  1.00  0.00           O  
HETATM   42  C18 UNL     1      -4.187  -1.657   0.671  1.00  0.00           C  
HETATM   43  O15 UNL     1      -3.883  -2.432   1.773  1.00  0.00           O  
HETATM   44  C19 UNL     1       5.090   1.793  -0.724  1.00  0.00           C  
HETATM   45  O16 UNL     1       4.902   3.164  -0.583  1.00  0.00           O  
HETATM   46  C20 UNL     1       6.568   1.424  -0.688  1.00  0.00           C  
HETATM   47  O17 UNL     1       7.368   2.507  -0.356  1.00  0.00           O  
HETATM   48  C21 UNL     1       8.935  -0.210  -0.003  1.00  0.00           C  
HETATM   49  H1  UNL     1      11.743   1.359   0.130  1.00  0.00           H  
HETATM   50  H2  UNL     1      11.533   1.057  -1.620  1.00  0.00           H  
HETATM   51  H3  UNL     1      10.452  -3.188   0.029  1.00  0.00           H  
HETATM   52  H4  UNL     1       8.159  -3.865   0.582  1.00  0.00           H  
HETATM   53  H5  UNL     1       6.376  -2.177   0.754  1.00  0.00           H  
HETATM   54  H6  UNL     1       6.722   0.937   1.374  1.00  0.00           H  
HETATM   55  H7  UNL     1       4.706   1.556   1.348  1.00  0.00           H  
HETATM   56  H8  UNL     1       2.917   0.119  -0.702  1.00  0.00           H  
HETATM   57  H9  UNL     1       2.811  -0.013   1.113  1.00  0.00           H  
HETATM   58  H10 UNL     1       0.035   3.380   0.997  1.00  0.00           H  
HETATM   59  H11 UNL     1       1.100  -2.049   0.247  1.00  0.00           H  
HETATM   60  H12 UNL     1      -2.055   0.883  -0.192  1.00  0.00           H  
HETATM   61  H13 UNL     1      -2.838  -0.309  -1.294  1.00  0.00           H  
HETATM   62  H14 UNL     1      -3.112  -0.177   1.765  1.00  0.00           H  
HETATM   63  H15 UNL     1      -5.486   0.073   2.219  1.00  0.00           H  
HETATM   64  H16 UNL     1      -7.420   1.703   2.727  1.00  0.00           H  
HETATM   65  H17 UNL     1     -11.568   2.312  -1.563  1.00  0.00           H  
HETATM   66  H18 UNL     1     -10.632   3.626  -0.795  1.00  0.00           H  
HETATM   67  H19 UNL     1      -7.771   0.163  -3.572  1.00  0.00           H  
HETATM   68  H20 UNL     1      -6.094  -1.410  -0.371  1.00  0.00           H  
HETATM   69  H21 UNL     1      -9.351  -1.632   1.210  1.00  0.00           H  
HETATM   70  H22 UNL     1      -6.189  -4.032  -0.439  1.00  0.00           H  
HETATM   71  H23 UNL     1      -3.881  -2.103  -0.287  1.00  0.00           H  
HETATM   72  H24 UNL     1      -3.556  -1.893   2.540  1.00  0.00           H  
HETATM   73  H25 UNL     1       4.597   1.404  -1.655  1.00  0.00           H  
HETATM   74  H26 UNL     1       4.881   3.418   0.361  1.00  0.00           H  
HETATM   75  H27 UNL     1       6.818   1.024  -1.684  1.00  0.00           H  
HETATM   76  H28 UNL     1       7.459   2.540   0.611  1.00  0.00           H  
HETATM   77  H29 UNL     1       9.123   0.853  -0.165  1.00  0.00           H  
CONECT    1    2   49   50
CONECT    2    3    3    4
CONECT    4    5    5   48
CONECT    5    6   51
CONECT    6    7    7   52
CONECT    7    8   53
CONECT    8    9   48   48
CONECT    9   10   46   54
CONECT   10   11
CONECT   11   12   44   55
CONECT   12   13   56   57
CONECT   13   14
CONECT   14   15   15   16   17
CONECT   16   58
CONECT   17   18
CONECT   18   19   19   20   21
CONECT   20   59
CONECT   21   22
CONECT   22   23   60   61
CONECT   23   24   42   62
CONECT   24   25
CONECT   25   26   36   63
CONECT   26   27   35
CONECT   27   28   28   64
CONECT   28   29
CONECT   29   30   30   35
CONECT   30   31   32
CONECT   31   65   66
CONECT   32   33   33
CONECT   33   34   67
CONECT   34   35   35
CONECT   36   37   42   68
CONECT   37   38
CONECT   38   39   39   40   41
CONECT   40   69
CONECT   41   70
CONECT   42   43   71
CONECT   43   72
CONECT   44   45   46   73
CONECT   45   74
CONECT   46   47   75
CONECT   47   76
CONECT   48   77
END

HMDB0304435
     RDKit          3D
NADP+
 77 81  0  0  0  0  0  0  0  0999 V2000
   11.5493    0.6993   -0.6464 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3037   -0.6804   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2339   -1.5222   -0.5350 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9587   -1.1118   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6493   -2.4508    0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3546   -2.8041    0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3707   -1.8437    0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6802   -0.5430    0.2949 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.6081    0.4058    0.4062 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3577   -0.1576    0.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5395    0.9958    0.4196 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0898    0.6349    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350    1.7793    0.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6872    1.4017    0.1463 P   0  0  1  0  0  5  0  0  0  0  0  0
    0.2763    0.5431    1.3121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915    2.8661    0.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547    0.6710   -1.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141   -0.8948   -1.1827 P   0  0  1  0  0  5  0  0  0  0  0  0
   -0.7579   -1.3524   -2.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656   -1.9138   -0.7400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303   -1.0629   -0.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4586   -0.1439   -0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547   -0.2768    0.7514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5495    0.6400    0.5029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6511    0.1223    1.1377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8791    0.8206    0.8164 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6263    1.5401    1.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6995    2.0496    1.0335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6558    1.6617   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5002    1.9055   -1.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6713    2.6847   -1.2148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1475    1.3464   -2.5001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0313    0.6022   -2.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2059    0.3630   -1.5636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5070    0.8912   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6790   -1.3099    0.6320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3884   -2.0946    1.5385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6401   -2.9389    0.8208 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.1746   -3.9382    1.8380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9371   -1.9512    0.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1400   -3.7814   -0.5550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1870   -1.6568    0.6711 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8830   -2.4319    1.7733 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901    1.7930   -0.7243 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9021    3.1637   -0.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5678    1.4237   -0.6876 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3685    2.5068   -0.3561 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9354   -0.2103   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7428    1.3592    0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5333    1.0567   -1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4525   -3.1877    0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1588   -3.8654    0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3763   -2.1772    0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7223    0.9369    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7057    1.5555    1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9175    0.1190   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8113   -0.0125    1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354    3.3804    0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1004   -2.0492    0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545    0.8832   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8377   -0.3091   -1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1125   -0.1771    1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4859    0.0732    2.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4199    1.7033    2.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5681    2.3124   -1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6318    3.6260   -0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7712    0.1628   -3.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0937   -1.4101   -0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3506   -1.6317    1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1887   -4.0323   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8808   -2.1030   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5560   -1.8927    2.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5967    1.4044   -1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8809    3.4180    0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8180    1.0240   -1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4595    2.5398    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1228    0.8525   -0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 13  1  1
 14 15  2  0
 14 16  1  0
 14 17  1  0
 18 17  1  6
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 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  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 25 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 38 41  1  0
 36 42  1  0
 42 43  1  0
 11 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
  8 48  2  0
 48  4  1  0
 46  9  1  0
 42 23  1  0
 35 26  1  0
 35 29  1  0
  1 49  1  0
  1 50  1  0
  5 51  1  0
  6 52  1  0
  7 53  1  0
  9 54  1  1
 11 55  1  1
 12 56  1  0
 12 57  1  0
 16 58  1  0
 20 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  1
 25 63  1  1
 27 64  1  0
 31 65  1  0
 31 66  1  0
 33 67  1  0
 36 68  1  6
 40 69  1  0
 41 70  1  0
 42 71  1  6
 43 72  1  0
 44 73  1  6
 45 74  1  0
 46 75  1  6
 47 76  1  0
 48 77  1  0
M  CHG  1   8   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
beta-Nicotinamide adenine dinucleotide phosphate	ChEBI
NADP+	ChEBI
Nicotinamide adenine dinucleotide phosphate	ChEBI
Oxidized nicotinamide-adenine dinucleotide phosphate	ChEBI
TPN	ChEBI
Triphosphopyridine nucleotide	ChEBI
beta-NADP+	Kegg
b-Nicotinamide adenine dinucleotide phosphate	Generator
b-Nicotinamide adenine dinucleotide phosphoric acid	Generator
beta-Nicotinamide adenine dinucleotide phosphoric acid	Generator
Β-nicotinamide adenine dinucleotide phosphate	Generator
Β-nicotinamide adenine dinucleotide phosphoric acid	Generator
Nicotinamide adenine dinucleotide phosphoric acid	Generator
Oxidized nicotinamide-adenine dinucleotide phosphoric acid	Generator
b-NADP+	Generator
Β-nadp+	Generator
Coenzyme II	MeSH
Dinucleotide phosphate, nicotinamide-adenine	MeSH
NADPH	MeSH
Nicotinamide-adenine dinucleotide phosphate	MeSH
Nucleotide, triphosphopyridine	MeSH
Phosphate, nicotinamide-adenine dinucleotide	MeSH
Adenine-nicotinamide dinucleotide phosphate	HMDB
b-NADP	HMDB
b-TPN	HMDB
beta-NADP	HMDB
beta-TPN	HMDB
Codehydrase II	HMDB
Codehydrogenase II	HMDB
Cozymase II	HMDB
NAD phosphate	HMDB

Chemical Formula

C₂₁H₂₉N₇O₁₇P₃

Average Molecular Weight

744.4129

Monoisotopic Molecular Weight

744.083277073

IUPAC Name

1-[(2R,3R,4S,5R)-5-[({[({[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1lambda5-pyridin-1-ylium

Traditional Name

1-[(2R,3R,4S,5R)-5-{[({[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1lambda5-pyridin-1-ylium

CAS Registry Number

Not Available

SMILES

NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

InChI Key

XJLXINKUBYWONI-NNYOXOHSSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

L-alpha-amino acids

Alternative Parents

Substituents

L-alpha-amino acid
Fatty acid
Hydroxamic acid
Amino acid
Monocarboxylic acid or derivatives
Carboxylic acid
Amine
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Organic oxide
Organopnictogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Health effect

Nutritional disorder

Pellagra (HMDB: HMDB0304435)

Disposition

Biological location

Tissue

All Tissues (HMDB: HMDB0304435)

Cellular substructure

Organelle

Mitochondrion (HMDB: HMDB0304435)
Nucleus (HMDB: HMDB0304435)
Endoplasmic reticulum (HMDB: HMDB0304435)
Peroxisome (HMDB: HMDB0304435)

Cytoplasm (HMDB: HMDB0304435)
Extracellular (HMDB: HMDB0304435)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0304435)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0304435)

Source

Endogenous

Endogenous (HMDB: HMDB0304435)

Plant

Animal

Animal (HMDB: HMDB0304435)

Exogenous

Food

Food (HMDB: HMDB0304435)

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)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Acetylsalicylic Acid Action Pathway (HMDB: HMDB0304435)

Metabolic pathway

Androstenedione Metabolism (HMDB: HMDB0304435)

Disease pathway

Congenital Bile Acid Synthesis Defect Type II (HMDB: HMDB0304435)

Role

Not Available

Physical Properties

State

Not Available

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
logP	-0.78	ALOGPS
logP	-10	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	0.66	ChemAxon
pKa (Strongest Basic)	4	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	364.79 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	152.87 m³·mol⁻¹	ChemAxon
Polarizability	60.89 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
AllCCS	[M+H]+	239.37	32859911
AllCCS	[M+H-H2O]+	239.077	32859911
AllCCS	[M+Na]+	239.649	32859911
AllCCS	[M+NH4]+	239.594	32859911
AllCCS	[M-H]-	226.563	32859911
AllCCS	[M+Na-2H]-	228.489	32859911
AllCCS	[M+HCOO]-	230.727	32859911
DeepCCS	[M-2H]-	257.009	30932474
DeepCCS	[M+Na]+	231.009	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
NADP+,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O	5816.7	Semi standard non polar	33892256
NADP+,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O	5014.2	Standard non polar	33892256
NADP+,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O	11343.1	Standard polar	33892256
NADP+,1TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@@H]1O	5796.0	Semi standard non polar	33892256
NADP+,1TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@@H]1O	4995.9	Standard non polar	33892256
NADP+,1TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@@H]1O	11300.2	Standard polar	33892256
NADP+,1TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[C@H]1[N+]1=CC=CC(C(N)=O)=C1	5799.5	Semi standard non polar	33892256
NADP+,1TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[C@H]1[N+]1=CC=CC(C(N)=O)=C1	5009.1	Standard non polar	33892256
NADP+,1TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[C@H]1[N+]1=CC=CC(C(N)=O)=C1	11303.1	Standard polar	33892256
NADP+,1TMS,isomer #4	C[Si](C)(C)O[P@](=O)(OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O)O)[C@@H]1O	5875.3	Semi standard non polar	33892256
NADP+,1TMS,isomer #4	C[Si](C)(C)O[P@](=O)(OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O)O)[C@@H]1O	5118.1	Standard non polar	33892256
NADP+,1TMS,isomer #4	C[Si](C)(C)O[P@](=O)(OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O)O)[C@@H]1O	10969.8	Standard polar	33892256
NADP+,1TMS,isomer #5	C[Si](C)(C)O[P@@](=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O)O)[C@@H]1O)O[P@](=O)(O)OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O	5875.4	Semi standard non polar	33892256
NADP+,1TMS,isomer #5	C[Si](C)(C)O[P@@](=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O)O)[C@@H]1O)O[P@](=O)(O)OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O	5118.7	Standard non polar	33892256
NADP+,1TMS,isomer #5	C[Si](C)(C)O[P@@](=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O)O)[C@@H]1O)O[P@](=O)(O)OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O	10969.9	Standard polar	33892256
NADP+,1TMS,isomer #6	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@H]1N1C=NC2=C(N)N=CN=C21	5921.1	Semi standard non polar	33892256
NADP+,1TMS,isomer #6	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@H]1N1C=NC2=C(N)N=CN=C21	5111.8	Standard non polar	33892256
NADP+,1TMS,isomer #6	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@H]1N1C=NC2=C(N)N=CN=C21	10906.6	Standard polar	33892256
NADP+,1TMS,isomer #7	C[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)=C1	5836.5	Semi standard non polar	33892256
NADP+,1TMS,isomer #7	C[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)=C1	5139.2	Standard non polar	33892256
NADP+,1TMS,isomer #7	C[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)=C1	11018.3	Standard polar	33892256
NADP+,1TMS,isomer #8	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O	5862.6	Semi standard non polar	33892256
NADP+,1TMS,isomer #8	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O	5122.5	Standard non polar	33892256
NADP+,1TMS,isomer #8	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O	11034.2	Standard polar	33892256
NADP+,2TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O[Si](C)(C)C)[C@@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O	5627.2	Semi standard non polar	33892256
NADP+,2TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O[Si](C)(C)C)[C@@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O	4842.6	Standard non polar	33892256
NADP+,2TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O[Si](C)(C)C)[C@@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O	10654.3	Standard polar	33892256
NADP+,2TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@@H](CO[P@@](=O)(O)O[P@](=O)(OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[Si](C)(C)C)O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@@H]1O	5681.5	Semi standard non polar	33892256
NADP+,2TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@@H](CO[P@@](=O)(O)O[P@](=O)(OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[Si](C)(C)C)O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@@H]1O	4893.4	Standard non polar	33892256
NADP+,2TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@@H](CO[P@@](=O)(O)O[P@](=O)(OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[Si](C)(C)C)O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@@H]1O	10359.4	Standard polar	33892256
NADP+,2TMS,isomer #11	C[Si](C)(C)O[C@@H]1[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]2O)O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@@H]1O	5725.1	Semi standard non polar	33892256
NADP+,2TMS,isomer #11	C[Si](C)(C)O[C@@H]1[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]2O)O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@@H]1O	4896.0	Standard non polar	33892256
NADP+,2TMS,isomer #11	C[Si](C)(C)O[C@@H]1[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]2O)O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@@H]1O	10314.3	Standard polar	33892256
NADP+,2TMS,isomer #12	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O[Si](C)(C)C)[C@@H](O)[C@H]1OP(=O)(O)O	5706.9	Semi standard non polar	33892256
NADP+,2TMS,isomer #12	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O[Si](C)(C)C)[C@@H](O)[C@H]1OP(=O)(O)O	4951.4	Standard non polar	33892256
NADP+,2TMS,isomer #12	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O[Si](C)(C)C)[C@@H](O)[C@H]1OP(=O)(O)O	10309.2	Standard polar	33892256
NADP+,2TMS,isomer #13	C[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O[Si](C)(C)C)[C@H]2O)=C1	5692.5	Semi standard non polar	33892256
NADP+,2TMS,isomer #13	C[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O[Si](C)(C)C)[C@H]2O)=C1	4959.0	Standard non polar	33892256
NADP+,2TMS,isomer #13	C[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O[Si](C)(C)C)[C@H]2O)=C1	10252.3	Standard polar	33892256
NADP+,2TMS,isomer #14	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO[P@@](=O)(O[Si](C)(C)C)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[C@H]1[N+]1=CC=CC(C(N)=O)=C1	5680.3	Semi standard non polar	33892256
NADP+,2TMS,isomer #14	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO[P@@](=O)(O[Si](C)(C)C)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[C@H]1[N+]1=CC=CC(C(N)=O)=C1	4908.9	Standard non polar	33892256
NADP+,2TMS,isomer #14	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO[P@@](=O)(O[Si](C)(C)C)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[C@H]1[N+]1=CC=CC(C(N)=O)=C1	10362.9	Standard polar	33892256
NADP+,2TMS,isomer #15	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@](=O)(OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[Si](C)(C)C)O[C@H]1[N+]1=CC=CC(C(N)=O)=C1	5679.6	Semi standard non polar	33892256
NADP+,2TMS,isomer #15	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@](=O)(OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[Si](C)(C)C)O[C@H]1[N+]1=CC=CC(C(N)=O)=C1	4910.1	Standard non polar	33892256
NADP+,2TMS,isomer #15	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@](=O)(OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[Si](C)(C)C)O[C@H]1[N+]1=CC=CC(C(N)=O)=C1	10362.9	Standard polar	33892256
NADP+,2TMS,isomer #16	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]2O)O[C@H]1[N+]1=CC=CC(C(N)=O)=C1	5722.3	Semi standard non polar	33892256
NADP+,2TMS,isomer #16	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]2O)O[C@H]1[N+]1=CC=CC(C(N)=O)=C1	4911.8	Standard non polar	33892256
NADP+,2TMS,isomer #16	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]2O)O[C@H]1[N+]1=CC=CC(C(N)=O)=C1	10318.6	Standard polar	33892256
NADP+,2TMS,isomer #17	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O[Si](C)(C)C)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O	5712.6	Semi standard non polar	33892256
NADP+,2TMS,isomer #17	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O[Si](C)(C)C)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O	4971.0	Standard non polar	33892256
NADP+,2TMS,isomer #17	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O[Si](C)(C)C)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O	10308.7	Standard polar	33892256
NADP+,2TMS,isomer #18	C[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O[Si](C)(C)C)=C1	5697.4	Semi standard non polar	33892256
NADP+,2TMS,isomer #18	C[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O[Si](C)(C)C)=C1	4981.5	Standard non polar	33892256
NADP+,2TMS,isomer #18	C[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O[Si](C)(C)C)=C1	10252.7	Standard polar	33892256
NADP+,2TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O[Si](C)(C)C)O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@@H]1O	5629.0	Semi standard non polar	33892256
NADP+,2TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O[Si](C)(C)C)O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@@H]1O	4822.8	Standard non polar	33892256
NADP+,2TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O[Si](C)(C)C)O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@@H]1O	10649.2	Standard polar	33892256
NADP+,2TMS,isomer #20	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](O)[C@@H](CO[P@](=O)(O)O[P@@](=O)(OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	5805.0	Semi standard non polar	33892256
NADP+,2TMS,isomer #20	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](O)[C@@H](CO[P@](=O)(O)O[P@@](=O)(OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	5012.9	Standard non polar	33892256
NADP+,2TMS,isomer #20	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](O)[C@@H](CO[P@](=O)(O)O[P@@](=O)(OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	10099.5	Standard polar	33892256
NADP+,2TMS,isomer #21	C[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O[Si](C)(C)C)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)=C1	5776.8	Semi standard non polar	33892256
NADP+,2TMS,isomer #21	C[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O[Si](C)(C)C)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)=C1	5065.9	Standard non polar	33892256
NADP+,2TMS,isomer #21	C[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O[Si](C)(C)C)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)=C1	9965.9	Standard polar	33892256
NADP+,2TMS,isomer #22	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[Si](C)(C)C)[C@@H](O)[C@H]1OP(=O)(O)O	5790.9	Semi standard non polar	33892256
NADP+,2TMS,isomer #22	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[Si](C)(C)C)[C@@H](O)[C@H]1OP(=O)(O)O	5063.8	Standard non polar	33892256
NADP+,2TMS,isomer #22	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[Si](C)(C)C)[C@@H](O)[C@H]1OP(=O)(O)O	10034.2	Standard polar	33892256
NADP+,2TMS,isomer #23	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](O)[C@@H](CO[P@](=O)(O[Si](C)(C)C)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@H]1N1C=NC2=C(N)N=CN=C21	5804.7	Semi standard non polar	33892256
NADP+,2TMS,isomer #23	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](O)[C@@H](CO[P@](=O)(O[Si](C)(C)C)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@H]1N1C=NC2=C(N)N=CN=C21	5013.0	Standard non polar	33892256
NADP+,2TMS,isomer #23	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](O)[C@@H](CO[P@](=O)(O[Si](C)(C)C)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@H]1N1C=NC2=C(N)N=CN=C21	10099.5	Standard polar	33892256
NADP+,2TMS,isomer #24	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O[Si](C)(C)C)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O	5791.9	Semi standard non polar	33892256
NADP+,2TMS,isomer #24	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O[Si](C)(C)C)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O	5064.3	Standard non polar	33892256
NADP+,2TMS,isomer #24	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O[Si](C)(C)C)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O	10034.2	Standard polar	33892256
NADP+,2TMS,isomer #25	C[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@](=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O)O[Si](C)(C)C)[C@@H](O)[C@H]2O)=C1	5776.6	Semi standard non polar	33892256
NADP+,2TMS,isomer #25	C[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@](=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O)O[Si](C)(C)C)[C@@H](O)[C@H]2O)=C1	5066.5	Standard non polar	33892256
NADP+,2TMS,isomer #25	C[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@](=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O)O[Si](C)(C)C)[C@@H](O)[C@H]2O)=C1	9965.8	Standard polar	33892256
NADP+,2TMS,isomer #26	C[Si](C)(C)OP(=O)(O[C@@H]1[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@H]1N1C=NC2=C(N)N=CN=C21)O[Si](C)(C)C	5805.8	Semi standard non polar	33892256
NADP+,2TMS,isomer #26	C[Si](C)(C)OP(=O)(O[C@@H]1[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@H]1N1C=NC2=C(N)N=CN=C21)O[Si](C)(C)C	4996.9	Standard non polar	33892256
NADP+,2TMS,isomer #26	C[Si](C)(C)OP(=O)(O[C@@H]1[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@H]1N1C=NC2=C(N)N=CN=C21)O[Si](C)(C)C	10116.2	Standard polar	33892256
NADP+,2TMS,isomer #27	C[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]3O)[C@@H](O)[C@H]2O)=C1	5810.1	Semi standard non polar	33892256
NADP+,2TMS,isomer #27	C[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]3O)[C@@H](O)[C@H]2O)=C1	5067.1	Standard non polar	33892256
NADP+,2TMS,isomer #27	C[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]3O)[C@@H](O)[C@H]2O)=C1	9947.1	Standard polar	33892256
NADP+,2TMS,isomer #28	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O[Si](C)(C)C	5812.7	Semi standard non polar	33892256
NADP+,2TMS,isomer #28	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O[Si](C)(C)C	5062.3	Standard non polar	33892256
NADP+,2TMS,isomer #28	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O[Si](C)(C)C	10014.4	Standard polar	33892256
NADP+,2TMS,isomer #29	C[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N[Si](C)(C)C)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)=C1	5782.4	Semi standard non polar	33892256
NADP+,2TMS,isomer #29	C[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N[Si](C)(C)C)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)=C1	5132.6	Standard non polar	33892256
NADP+,2TMS,isomer #29	C[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N[Si](C)(C)C)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)=C1	9988.8	Standard polar	33892256
NADP+,2TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](CO[P@](=O)(O[Si](C)(C)C)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O	5708.3	Semi standard non polar	33892256
NADP+,2TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](CO[P@](=O)(O[Si](C)(C)C)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O	4927.7	Standard non polar	33892256
NADP+,2TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](CO[P@](=O)(O[Si](C)(C)C)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O	10408.6	Standard polar	33892256
NADP+,2TMS,isomer #30	C[Si](C)(C)N(C(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)=C1)[Si](C)(C)C	5745.8	Semi standard non polar	33892256
NADP+,2TMS,isomer #30	C[Si](C)(C)N(C(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)=C1)[Si](C)(C)C	5059.6	Standard non polar	33892256
NADP+,2TMS,isomer #30	C[Si](C)(C)N(C(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)=C1)[Si](C)(C)C	10402.2	Standard polar	33892256
NADP+,2TMS,isomer #31	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O)[Si](C)(C)C	5708.2	Semi standard non polar	33892256
NADP+,2TMS,isomer #31	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O)[Si](C)(C)C	5053.0	Standard non polar	33892256
NADP+,2TMS,isomer #31	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O)[Si](C)(C)C	10315.6	Standard polar	33892256
NADP+,2TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](CO[P@](=O)(O)O[P@@](=O)(OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O	5708.2	Semi standard non polar	33892256
NADP+,2TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](CO[P@](=O)(O)O[P@@](=O)(OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O	4927.4	Standard non polar	33892256
NADP+,2TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](CO[P@](=O)(O)O[P@@](=O)(OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O	10403.3	Standard polar	33892256
NADP+,2TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O[Si](C)(C)C	5747.0	Semi standard non polar	33892256
NADP+,2TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O[Si](C)(C)C	4932.3	Standard non polar	33892256
NADP+,2TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O[Si](C)(C)C	10358.9	Standard polar	33892256
NADP+,2TMS,isomer #6	C[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O[Si](C)(C)C)[C@@H](O)[C@H]2O)=C1	5725.0	Semi standard non polar	33892256
NADP+,2TMS,isomer #6	C[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O[Si](C)(C)C)[C@@H](O)[C@H]2O)=C1	5004.9	Standard non polar	33892256
NADP+,2TMS,isomer #6	C[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O[Si](C)(C)C)[C@@H](O)[C@H]2O)=C1	10294.4	Standard polar	33892256
NADP+,2TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)[C@@H](O[Si](C)(C)C)[C@H]1OP(=O)(O)O	5734.3	Semi standard non polar	33892256
NADP+,2TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)[C@@H](O[Si](C)(C)C)[C@H]1OP(=O)(O)O	4991.6	Standard non polar	33892256
NADP+,2TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)[C@@H](O[Si](C)(C)C)[C@H]1OP(=O)(O)O	10351.0	Standard polar	33892256
NADP+,2TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@@H]1O[Si](C)(C)C	5603.8	Semi standard non polar	33892256
NADP+,2TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@@H]1O[Si](C)(C)C	4809.2	Standard non polar	33892256
NADP+,2TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@@H]1O[Si](C)(C)C	10652.6	Standard polar	33892256
NADP+,2TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@@H](CO[P@@](=O)(O[Si](C)(C)C)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@@H]1O	5682.4	Semi standard non polar	33892256
NADP+,2TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@@H](CO[P@@](=O)(O[Si](C)(C)C)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@@H]1O	4892.9	Standard non polar	33892256
NADP+,2TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@@H](CO[P@@](=O)(O[Si](C)(C)C)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@@H]1O	10364.7	Standard polar	33892256
NADP+,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O	6017.6	Semi standard non polar	33892256
NADP+,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O	5169.2	Standard non polar	33892256
NADP+,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O	11088.4	Standard polar	33892256
NADP+,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@@H]1O	6004.7	Semi standard non polar	33892256
NADP+,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@@H]1O	5148.0	Standard non polar	33892256
NADP+,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@@H]1O	11049.0	Standard polar	33892256
NADP+,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[C@H]1[N+]1=CC=CC(C(N)=O)=C1	6006.2	Semi standard non polar	33892256
NADP+,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[C@H]1[N+]1=CC=CC(C(N)=O)=C1	5161.1	Standard non polar	33892256
NADP+,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[C@H]1[N+]1=CC=CC(C(N)=O)=C1	11052.8	Standard polar	33892256
NADP+,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[P@](=O)(OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O)O)[C@@H]1O	6089.4	Semi standard non polar	33892256
NADP+,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[P@](=O)(OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O)O)[C@@H]1O	5211.2	Standard non polar	33892256
NADP+,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[P@](=O)(OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O)O)[C@@H]1O	10900.8	Standard polar	33892256
NADP+,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[P@@](=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O)O)[C@@H]1O)O[P@](=O)(O)OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O	6089.0	Semi standard non polar	33892256
NADP+,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[P@@](=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O)O)[C@@H]1O)O[P@](=O)(O)OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O	5211.6	Standard non polar	33892256
NADP+,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[P@@](=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O)O)[C@@H]1O)O[P@](=O)(O)OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O	10900.8	Standard polar	33892256
NADP+,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@H]1N1C=NC2=C(N)N=CN=C21	6116.7	Semi standard non polar	33892256
NADP+,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@H]1N1C=NC2=C(N)N=CN=C21	5202.2	Standard non polar	33892256
NADP+,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@H]1N1C=NC2=C(N)N=CN=C21	10851.8	Standard polar	33892256
NADP+,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)=C1	6077.8	Semi standard non polar	33892256
NADP+,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)=C1	5224.9	Standard non polar	33892256
NADP+,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)=C1	10716.6	Standard polar	33892256
NADP+,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O	6053.5	Semi standard non polar	33892256
NADP+,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O	5255.3	Standard non polar	33892256
NADP+,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O	10755.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - NADP+ GC-MS (Non-derivatized) - 70eV, Positive	splash10-056s-9231470300-9e17b00343fde5427c48	2017-11-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - NADP+ LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative-QTOF	splash10-00dl-0000229600-bd164bae0cc54f45b961	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - NADP+ LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative-QTOF	splash10-004i-0027900000-25e0180b7638ed18e207	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - NADP+ LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative-QTOF	splash10-0a4i-0011953000-c328377f842fac60b55e	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - NADP+ LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative-QTOF	splash10-00di-0000009000-0ec3670e706b086d382a	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - NADP+ LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative-QTOF	splash10-00dl-0000109700-df2a731fd5f55e9e7a8e	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - NADP+ LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative-QTOF	splash10-0a4i-0011953000-981d13d6b50f18ebc910	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - NADP+ LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative-QTOF	splash10-00di-0000009000-f9526262833104be0a2e	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - NADP+ LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative-QTOF	splash10-00di-0000009000-c0cedd489befb2073370	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - NADP+ LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOF	splash10-00dl-0219003700-2f52e3c5db41066a112c	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - NADP+ LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOF	splash10-0uk9-0301009000-a3d0c464e56f6e320c80	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - NADP+ LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOF	splash10-00dl-0000090000-c18a7719161c63a71938	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - NADP+ LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOF	splash10-0udi-0000009000-1dde5b221786fe375304	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - NADP+ LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOF	splash10-00dl-0209000700-02057593d6470f6a2075	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - NADP+ LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOF	splash10-0uk9-0301109000-bf4996084c09a9176489	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - NADP+ LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOF	splash10-0uk9-0301009000-b3e8d304dfdc4711e0ce	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - NADP+ LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOF	splash10-0udi-0000009000-384d275a638928dd40f1	2012-08-31	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - NADP+ 10V, Negative-QTOF	splash10-0006-1000000900-b0b6966dffa0668455c4	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - NADP+ 20V, Negative-QTOF	splash10-0007-7100000900-fb944feb508487f250a5	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - NADP+ 40V, Negative-QTOF	splash10-005a-9100000000-2fe9ef99497bf15191d1	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - NADP+ 10V, Positive-QTOF	splash10-0002-1000000900-8e9739738c1e21ad0cfb	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - NADP+ 20V, Positive-QTOF	splash10-000t-0000000900-5168590e47e1994b82e9	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - NADP+ 40V, Positive-QTOF	splash10-006y-2910001000-5066541857e9b5d8bbbf	2016-09-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5886

PDB ID

Not Available

ChEBI ID

18009

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for NADP+ (HMDB0304435)

MOL for HMDB0304435 (NADP+)

3D MOL for HMDB0304435 (NADP+)

3D SDF for HMDB0304435 (NADP+)

3D-SDF for HMDB0304435 (NADP+)

PDB for HMDB0304435 (NADP+)

3D PDB for HMDB0304435 (NADP+)

SMILES for HMDB0304435 (NADP+)

INCHI for HMDB0304435 (NADP+)

Structure for HMDB0304435 (NADP+)

3D Structure for HMDB0304435 (NADP+)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra