MiMeDB: Showing metabocard for NADP (MMDBc0029481)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:24:02 UTC

Update Date

2022-08-31 10:31:31 UTC

MiMeDB ID

MMDBc0029481

Metabolite Identification

Common Name

NADP

Description

Nicotinamide adenine dinucleotide phosphate. A coenzyme composed of ribosylnicotinamide 5-phosphate (NMN) coupled by pyrophosphate linkage to the 5-phosphate adenosine 2,5-bisphosphate. It serves as an electron carrier in a number of reactions, being alternately oxidized (NADP+) and reduced (NADPH). (Dorland, 27th ed.) Hydrogen carrier in biochemical redox systems. In the hexose monophosphoric acid system it is reduced to Dihydrocoenzyme and reoxidation in the presence of flavoproteins (Dictionary of Organic Compounds)

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>
MMDBc0029481

> <DATABASE_NAME>
MIME

> <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

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

53-59-8

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

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	4.15 g/L	ALOGPS
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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-056s-9231470300-9e17b00343fde5427c48	2017-11-06	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-00dl-0000229600-bd164bae0cc54f45b961	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-004i-0027900000-25e0180b7638ed18e207	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-0a4i-0011953000-c328377f842fac60b55e	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-00di-0000009000-0ec3670e706b086d382a	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-00dl-0000109700-df2a731fd5f55e9e7a8e	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-0a4i-0011953000-981d13d6b50f18ebc910	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-00di-0000009000-f9526262833104be0a2e	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-00di-0000009000-c0cedd489befb2073370	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-00dl-0219003700-2f52e3c5db41066a112c	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-0uk9-0301009000-a3d0c464e56f6e320c80	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-00dl-0000090000-c18a7719161c63a71938	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-0udi-0000009000-1dde5b221786fe375304	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-00dl-0209000700-02057593d6470f6a2075	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-0uk9-0301109000-bf4996084c09a9176489	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-0uk9-0301009000-b3e8d304dfdc4711e0ce	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-0udi-0000009000-384d275a638928dd40f1	2012-08-31	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-1000000900-b0b6966dffa0668455c4	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0007-7100000900-fb944feb508487f250a5	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-005a-9100000000-2fe9ef99497bf15191d1	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-1000000900-8e9739738c1e21ad0cfb	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000t-0000000900-5168590e47e1994b82e9	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006y-2910001000-5066541857e9b5d8bbbf	2016-09-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, H₂O, experimental)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)		Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, experimental)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, experimental)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		Spectrum
2D NMR	[¹H, ¹H]-TOCSY. Unexported temporarily by An Chi on Oct 15, 2021 until json or nmrML file is generated. 2D NMR Spectrum (experimental)		Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)		Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

All Tissues
Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
	Proteobacteria	182	Human Feces; Human ; Pig	Unknown; Metabolic reconstruction
	Firmicutes	392	Human Feces; Pig ; Human ; Cattle	Metabolic reconstruction
	Actinobacteria	129	Human Feces; Human	Metabolic reconstruction
	Verrucomicrobia	1	Human	Metabolic reconstruction
	Bacteroidetes	126	Human Feces; Human	Metabolic reconstruction
	Synergistetes	4	Human Feces	Metabolic reconstruction
	Spirochaetes	1	Human Feces	Metabolic reconstruction
	Thaumarchaeota	1	Human Feces	Metabolic reconstruction
	Fusobacteria	20	Human Feces; Human	Metabolic reconstruction
	Euryarchaeota	5	Human Feces; Cattle ; Human	Metabolic reconstruction
	Candidatus Melainabacteria	1	Human Feces	Metabolic reconstruction
	Tenericutes	6	Human Feces	Metabolic reconstruction
	Planctomycetes	1	Human Feces	Metabolic reconstruction
	Crenarchaeota	1	Human Feces	Metabolic reconstruction
Fungi	Ascomycota	1	Human Feces	Unknown

Exposure Sources

Source Type	Species	Data Source	Reference	Details
Animal	Laminaria	FooDB	31437929	details
Animal	Haliotis	FooDB	31437929	details
Animal	Strombidae	FooDB	31437929	details
Animal	Clupea harengus harengus	FooDB	31437929	details
Animal	Undaria pinnatifida	FooDB	31437929	details
Animal	Peprilus triacanthus	FooDB	31437929	details
Animal	Rhodophyta	FooDB	31437929	details
Animal	Myoxocephalus	FooDB	31437929	details
Animal	Eucheuma	FooDB	31437929	details
Animal	Saccharina japonica	FooDB	31437929	details
Animal	Spirulina	FooDB	31437929	details
Animal	Lota lota	FooDB	31437929	details
Animal	Porphyra umbilicalis	FooDB	31437929	details
Animal	Chondrus crispus	FooDB	31437929	details
Plant	Pimenta dioica	FooDB	31437929	details
Plant	Vigna mungo	FooDB	31437929	details
Plant	Rubus arcticus	FooDB	31437929	details
Plant	Medicago sativa	FooDB	31437929	details
Plant	Agaricus bisporus	FooDB	31437929	details
Plant	Cajanus cajan	FooDB	31437929	details
Plant	Rumex articus	FooDB	31437929	details
Plant	Origanum majorana	FooDB	31437929	details
Plant	Armoracia rusticana	FooDB	31437929	details
Plant	Hibiscus sabdariffa	FooDB	31437929	details
Plant	Benincasa hispida	FooDB	31437929	details
Plant	Ribes aureum var. villosum	FooDB	31437929	details
Plant	Prunus persica	FooDB	31437929	details
Plant	Canarium ovatum	FooDB	31437929	details
Plant	Cucurbita pepo var. cylindrica	FooDB	31437929	details
Plant	Brassica oleracea var. gemmifera	FooDB	31437929	details
Plant	Foeniculum vulgare	FooDB	31437929	details
Plant	Phoenix dactylifera	FooDB	31437929	details
Plant	Vaccinium macrocarpon	FooDB	31437929	details
Plant	Arctium lappa	FooDB	31437929	details
Plant	Brassica oleracea var. gongylodes	FooDB	31437929	details
Plant		FooDB	31437929	details
Plant	Juglans cinerea	FooDB	31437929	details
Plant	Eruca vesicaria ssp. sativa	FooDB	31437929	details
Plant	Prunus cerasus	FooDB	31437929	details
Plant	Rosmarinus officinalis	FooDB	31437929	details
Plant	Artocarpus altilis	FooDB	31437929	details
Plant	Citrus x paradisi	FooDB	31437929	details
Plant	Metroxylon sagu	FooDB	31437929	details
Plant	Vigna unguiculata	FooDB	31437929	details
Plant	Cynara scolymus	FooDB	31437929	details
Plant	Cyathea	FooDB	31437929	details
Plant	Vitis rotundifolia	FooDB	31437929	details
Plant	Brosimum alicastrum	FooDB	31437929	details
Plant	Ficus carica	FooDB	31437929	details
Plant	Lentinus edodes	FooDB	31437929	details
Plant	Psidium cattleianum	FooDB	31437929	details
Plant	Beta vulgaris var. rubra	FooDB	31437929	details
Plant	Castanea mollissima	FooDB	31437929	details
Plant	Lepidium sativum	FooDB	31437929	details
Plant	Morus	FooDB	31437929	details
Plant	Vitis labrusca	FooDB	31437929	details
Plant	Phytolacca americana	FooDB	31437929	details
Plant	Grifola frondosa	FooDB	31437929	details
Plant	Helianthus tuberosus	FooDB	31437929	details
Plant	Tetragonia tetragonioides	FooDB	31437929	details
Plant	Artemisia vulgaris	FooDB	31437929	details
Plant	Cucumis metuliferus	FooDB	31437929	details
Plant	Myrica	FooDB	31437929	details
Plant	Nephelium lappaceum	FooDB	31437929	details
Plant	Castanea crenata	FooDB	31437929	details
Plant		FooDB	31437929	details
Plant	Corylus avellana	FooDB	31437929	details
Plant	Litchi chinensis	FooDB	31437929	details
Plant	Juglans regia	FooDB	31437929	details
Plant	Quercus	FooDB	31437929	details
Plant	Vaccinium angustifolium	FooDB	31437929	details
Plant	Trigonella foenum-graecum	FooDB	31437929	details
Plant	Malpighia emarginata	FooDB	31437929	details
Plant	Physalis	FooDB	31437929	details
Plant	Brassica oleracea var. sabauda	FooDB	31437929	details
Plant	Thelesperma	FooDB	31437929	details
Plant	Brassica napus	FooDB	31437929	details
Plant	Levisticum officinale	FooDB	31437929	details
Plant	Asparagus officinalis	FooDB	31437929	details
Plant	Chamerion angustifolium	FooDB	31437929	details
Plant	Vaccinium elliottii	FooDB	31437929	details
Plant	Matricaria recutita	FooDB	31437929	details
Plant	Pimpinella anisum	FooDB	31437929	details
Plant	Artemisia dracunculus	FooDB	31437929	details
Plant	Citrus aurantiifolia	FooDB	31437929	details
Plant	Ziziphus zizyphus	FooDB	31437929	details
Plant	Lactuca sativa	FooDB	31437929	details
Plant	Dimocarpus longan	FooDB	31437929	details
Plant	Eragrostis tef	FooDB	31437929	details
Plant	Salvia hispanica	FooDB	31437929	details
Plant	Pistacia vera	FooDB	31437929	details
Plant	Cynara cardunculus	FooDB	31437929	details
Plant	Vitellaria paradoxa	FooDB	31437929	details
Plant	Pangium edule	FooDB	31437929	details
Plant	Malus pumila	FooDB	31437929	details
Plant	Allium	FooDB	31437929	details
Plant	Brassica oleracea var. viridis	FooDB	31437929	details
Plant	Punica granatum	FooDB	31437929	details
Plant	Agave	FooDB	31437929	details
Plant	Hedysarum alpinum	FooDB	31437929	details
Plant	Diospyros	FooDB	31437929	details
Plant	Vigna aconitifolia	FooDB	31437929	details
Plant	Amaranthus	FooDB	31437929	details
Plant	Gossypium	FooDB	31437929	details
Plant		FooDB	31437929	details
Plant	Beta vulgaris	FooDB	31437929	details
Plant	Mammea americana	FooDB	31437929	details
Plant	Brassica alboglabra	FooDB	31437929	details
Plant	Apium graveolens var. dulce	FooDB	31437929	details
Plant	Annona squamosa	FooDB	31437929	details
Plant	Vitis	FooDB	31437929	details
Plant	Xanthosoma sagittifolium	FooDB	31437929	details
Plant	Basella alba	FooDB	31437929	details
Plant	Cucumis sativus	FooDB	31437929	details
Plant	Capsicum baccatum var. baccatum	FooDB	31437929	details
Plant	Citrus latifolia	FooDB	31437929	details
Plant	Carya illinoinensis	FooDB	31437929	details
Plant	Byrsonima crassifolia	FooDB	31437929	details
Plant	Capsicum pubescens	FooDB	31437929	details
Plant	Ribes rubrum	FooDB	31437929	details
Plant	Crateva religiosa	FooDB	31437929	details
Plant	Vitis aestivalis	FooDB	31437929	details
Plant	Cinnamomum aromaticum	FooDB	31437929	details
Plant	Eugenia javanica	FooDB	31437929	details
Plant		FooDB	31437929	details
Plant	Mentha arvensis	FooDB	31437929	details
Plant	Brassica rapa var. chinensis	FooDB	31437929	details
Plant	Portulaca oleracea	FooDB	31437929	details
Plant	Vaccinium stamineum	FooDB	31437929	details
Plant	Pastinaca sativa	FooDB	31437929	details
Plant	Ipomoea batatas	FooDB	31437929	details
Plant	Solanum lycopersicum var. cerasiforme	FooDB	31437929	details
Plant	Cucurbita maxima	FooDB	31437929	details
Plant	Chenopodium album	FooDB	31437929	details
Plant	Psophocarpus tetragonolobus	FooDB	31437929	details
Plant	Allium ampeloprasum	FooDB	31437929	details
Plant	Brassica oleracea	FooDB	31437929	details
Plant	Sechium edule	FooDB	31437929	details
Plant	Grataegosorbus mitschurinii	FooDB	31437929	details
Plant	Lactuca sativa l. var. longifolia	FooDB	31437929	details
Plant	Origanum x majoricum	FooDB	31437929	details
Plant	Diospyros virginiana	FooDB	31437929	details
Plant	Rubus x loganobaccus	FooDB	31437929	details
Plant	Tragopogon porrifolius	FooDB	31437929	details
Plant	Taraxacum officinale	FooDB	31437929	details
Plant	Rumex	FooDB	31437929	details
Plant	Allium ascalonicum	FooDB	31437929	details
Plant	Curcuma longa	FooDB	31437929	details
Plant	Rubus chamaemorus	FooDB	31437929	details
Plant	Elettaria cardamomum	FooDB	31437929	details
Plant	Amelanchier alnifolia	FooDB	31437929	details
Plant	Citrullus lanatus var. fistulosus	FooDB	31437929	details
Plant	Ananas comosus	FooDB	31437929	details
Plant	Persea americana	FooDB	31437929	details
Plant	Eugenia uniflora	FooDB	31437929	details
Plant	Annona reticulata	FooDB	31437929	details
Plant	Cichorium intybus	FooDB	31437929	details
Plant	Sesbania bispinosa	FooDB	31437929	details
Plant	Chenopodium quinoa	FooDB	31437929	details
Plant	Brassica oleracea var. botrytis	FooDB	31437929	details
Plant	Ribes x nidigrolaria	FooDB	31437929	details
Plant	Garcinia mangostana	FooDB	31437929	details
Plant	Cucumis melo	FooDB	31437929	details
Plant	Lathyrus sativus	FooDB	31437929	details
Plant	Dioscorea pentaphylla	FooDB	31437929	details
Plant	Allium tuberosum	FooDB	31437929	details
Plant	Corchorus olitorius	FooDB	31437929	details
Plant	Juglans nigra	FooDB	31437929	details
Plant	Cinnamomum verum	FooDB	31437929	details
Plant	Gaylussacia baccata	FooDB	31437929	details
Plant	Glycine max	FooDB	31437929	details
Plant	Petasites japonicus	FooDB	31437929	details
Plant	Prunus tomentosa	FooDB	31437929	details
Plant	Mentha x piperita	FooDB	31437929	details
Plant	Ocimum basilicum	FooDB	31437929	details
Plant	Maranta arundinacea	FooDB	31437929	details
Plant	Matteuccia struthiopteris	FooDB	31437929	details
Plant	Cucurbita moschata	FooDB	31437929	details
Plant	Macadamia	FooDB	31437929	details
Plant	Tilia	FooDB	31437929	details
Plant	Citrus limon	FooDB	31437929	details
Plant	Vaccinium myrtilloides	FooDB	31437929	details
Plant	Capsicum annuum var. annuum	FooDB	31437929	details
Plant	Apium graveolens var. rapaceum	FooDB	31437929	details
Plant	Papaver	FooDB	31437929	details
Plant	Rosa	FooDB	31437929	details
Plant	Brassica oleracea var. conica	FooDB	31437929	details
Plant	Nelumbo	FooDB	31437929	details
Plant	Sesamum orientale	FooDB	31437929	details
Plant	Annona cherimola	FooDB	31437929	details
Plant	Brassica rapa var. pekinensis	FooDB	31437929	details
Plant	Lippia graveolens	FooDB	31437929	details
Plant	Brassica rapa	FooDB	31437929	details
Plant	Prunus	FooDB	31437929	details
Plant	Capparis spinosa	FooDB	31437929	details
Plant	Citrus sinensis	FooDB	31437929	details
Plant	Lens culinaris	FooDB	31437929	details
Plant	Vaccinium deliciosum	FooDB	31437929	details
Plant	Phaseolus lunatus	FooDB	31437929	details
Plant	Artocarpus heterophyllus	FooDB	31437929	details
Plant	Prunus virginiana	FooDB	31437929	details
Plant	Musa acuminata	FooDB	31437929	details
Plant	Citrullus lanatus	FooDB	31437929	details
Plant	Linum usitatissimum	FooDB	31437929	details
Plant	Macadamia tetraphylla	FooDB	31437929	details
Plant	Vigna unguiculata ssp. unguiculata	FooDB	31437929	details
Plant	Phyllostachys edulis	FooDB	31437929	details
Plant	Lagenaria siceraria	FooDB	31437929	details
Plant	Prunus domestica	FooDB	31437929	details
Plant	Prunus armeniaca	FooDB	31437929	details
Plant	Carum carvi	FooDB	31437929	details
Plant	Allium schoenoprasum	FooDB	31437929	details
Plant	Carissa macrocarpa	FooDB	31437929	details
Plant	Citrus reticulata	FooDB	31437929	details
Plant	Satureja hortensis	FooDB	31437929	details
Plant	Averrhoa carambola	FooDB	31437929	details
Plant	Brassica rapa var. rapa	FooDB	31437929	details
Plant	Sorbus aucuparia	FooDB	31437929	details
Plant	Anethum graveolens	FooDB	31437929	details
Plant	Nelumbo nucifera	FooDB	31437929	details
Plant	Coriandrum sativum	FooDB	31437929	details
Plant	Bertholletia excelsa	FooDB	31437929	details
Plant	Brassica oleracea var. costata	FooDB	31437929	details
Plant	Panax	FooDB	31437929	details
Plant	Ceratonia siliqua	FooDB	31437929	details
Plant	Cymbopogon citratus	FooDB	31437929	details
Plant	Luffa aegyptiaca	FooDB	31437929	details
Plant	Rubus occidentalis	FooDB	31437929	details
Plant	Vigna umbellata	FooDB	31437929	details
Plant	Anacardium occidentale	FooDB	31437929	details
Plant	Carthamus tinctorius	FooDB	31437929	details
Plant	Cicer arietinum	FooDB	31437929	details
Plant	Allium fistulosum	FooDB	31437929	details
Plant	Capsicum	FooDB	31437929	details
Plant	Lupinus	FooDB	31437929	details
Plant	Tilia cordata	FooDB	31437929	details
Plant	Vaccinium alaskaense	FooDB	31437929	details
Plant	Prunus persica var. nucipersica	FooDB	31437929	details
Plant	Camellia sinensis	FooDB	31437929	details
Plant	Durio zibethinus	FooDB	31437929	details
Plant	Eriobotrya japonica	FooDB	31437929	details
Plant	Solanum lycopersicum var. lycopersicum	FooDB	31437929	details
Plant	Brassica napus var. pabularia	FooDB	31437929	details
Plant	Ribes glandulosum	FooDB	31437929	details
Plant	Oenothera biennis	FooDB	31437929	details
Plant	Diospyros kaki	FooDB	31437929	details
Plant	Verbena officinalis	FooDB	31437929	details
Plant	Virola surinamensis	FooDB	31437929	details
Plant	Vaccinium oxycoccos	FooDB	31437929	details
Plant	Phaseolus vulgaris	FooDB	31437929	details
Plant	Theobroma cacao	FooDB	31437929	details
Plant	Rumex acetosa	FooDB	31437929	details
Plant	Daucus carota ssp. sativus	FooDB	31437929	details
Plant	Vaccinium parvifolium	FooDB	31437929	details
Plant	Syzygium aromaticum	FooDB	31437929	details
Plant	Aloysia triphylla	FooDB	31437929	details
Plant	Pyrus pyrifolia	FooDB	31437929	details
Plant	Vaccinium myrtillus	FooDB	31437929	details
Plant	Capsicum chinense	FooDB	31437929	details
Plant	Brassica oleracea var. capitata	FooDB	31437929	details
Plant	Vicia faba	FooDB	31437929	details
Plant	Vaccinium reticulatum	FooDB	31437929	details
Plant	Solanum quitoense	FooDB	31437929	details
Plant	Ginkgo biloba	FooDB	31437929	details
Plant	Theobroma grandiflorum	FooDB	31437929	details
Plant	Satureja montana	FooDB	31437929	details
Plant	Vigna unguiculata ssp. cylindrica	FooDB	31437929	details
Plant	Flammulina velutipes	FooDB	31437929	details
Plant		FooDB	31437929	details
Plant	Vitis vinifera	FooDB	31437929	details
Plant	Citrus japonica	FooDB	31437929	details
Plant	Prunus avium	FooDB	31437929	details
Plant	Perideridia oregana	FooDB	31437929	details
Plant	Vaccinium arboreum	FooDB	31437929	details
Plant	Pouteria sapota	FooDB	31437929	details
Plant	Wasabia japonica	FooDB	31437929	details
Plant	Origanum onites	FooDB	31437929	details
Plant	Piper nigrum	FooDB	31437929	details
Plant	Capsicum annuum	FooDB	31437929	details
Plant	Origanum vulgare	FooDB	31437929	details
Plant	Viburnum edule	FooDB	31437929	details
Plant	Dioscorea	FooDB	31437929	details
Plant	Brassica oleracea var. italica	FooDB	31437929	details
Plant	Vaccinium uliginosum	FooDB	31437929	details
Plant	Momordica charantia	FooDB	31437929	details
Plant	Castanea	FooDB	31437929	details
Plant	Rubus ursinus x idaeus	FooDB	31437929	details
Plant	Pleurotus ostreatus	FooDB	31437929	details
Plant	Cirsium	FooDB	31437929	details
Plant	Solanum melongena	FooDB	31437929	details
Plant	Raphanus sativus var. sativus	FooDB	31437929	details
Plant	Prunus persica var. persica	FooDB	31437929	details
Plant	Opuntia	FooDB	31437929	details
Plant	Colocasia esculenta	FooDB	31437929	details
Plant	Anthriscus cerefolium	FooDB	31437929	details
Plant	Nuphar lutea	FooDB	31437929	details
Plant	Myristica fragrans	FooDB	31437929	details
Plant	Pachyrhizus erosus	FooDB	31437929	details
Plant	Lupinus albus	FooDB	31437929	details
Plant	Cichorium endivia	FooDB	31437929	details
Plant	Apium graveolens	FooDB	31437929	details
Plant	Elaeis	FooDB	31437929	details
Plant	Ribes uva-crispa	FooDB	31437929	details
Plant	Raphanus sativus var. niger	FooDB	31437929	details
Plant	Feijoa sellowiana	FooDB	31437929	details
Plant	Dysphania ambrosioides	FooDB	31437929	details
Plant	Cinnamomum	FooDB	31437929	details
Plant	Photinia melanocarpa	FooDB	31437929	details
Plant	Salvia officinalis	FooDB	31437929	details
Plant	Rheum rhabarbarum	FooDB	31437929	details
Plant	Vaccinium	FooDB	31437929	details
Plant	Lablab purpureus	FooDB	31437929	details
Plant	Crocus sativus	FooDB	31437929	details
Plant	Citrus maxima	FooDB	31437929	details
Plant	Syzygium jambos	FooDB	31437929	details
Plant	Salix pulchra	FooDB	31437929	details
Plant	Castanea sativa	FooDB	31437929	details
Plant	Cydonia oblonga	FooDB	31437929	details
Plant	Annona muricata	FooDB	31437929	details
Plant	Fagus	FooDB	31437929	details
Plant	Cucurbita	FooDB	31437929	details
Plant	Opuntia cochenillifera	FooDB	31437929	details
Plant	Vaccinium ovatum	FooDB	31437929	details
Plant	Cocos nucifera	FooDB	31437929	details
Plant	Thymus pulegioides	FooDB	31437929	details
Plant	Phaseolus coccineus	FooDB	31437929	details
Plant	Mespilus germanica	FooDB	31437929	details
Plant	Tamarindus indica	FooDB	31437929	details
Plant	Brassica rapa var. perviridis	FooDB	31437929	details
Plant	Cucurbita pepo var. cylindrica	FooDB	31437929	details
Plant	Mentha aquatica	FooDB	31437929	details
Plant	Salvia elegans	FooDB	31437929	details
Plant	Mentha	FooDB	31437929	details
Plant	Sagittaria latifolia	FooDB	31437929	details
Plant	Solanum tuberosum	FooDB	31437929	details
Plant	Olea europaea	FooDB	31437929	details
Plant	Sambucus	FooDB	31437929	details
Plant	Pinus	FooDB	31437929	details
Plant	Psidium guajava	FooDB	31437929	details
Plant	Syzygium cumini	FooDB	31437929	details
Plant	Tilia tomentosa	FooDB	31437929	details
Plant	Typha angustifolia	FooDB	31437929	details
Plant	Empetrum nigrum	FooDB	31437929	details
Plant	Myrica rubra	FooDB	31437929	details
Plant	Daucus carota	FooDB	31437929	details
Plant	Valerianella locusta	FooDB	31437929	details
Plant	Vaccinium vitis-idaea	FooDB	31437929	details
Plant	Vaccinium angustifolium x vaccinium corymbosum	FooDB	31437929	details
Plant	Sisymbrium	FooDB	31437929	details
Plant	Vanilla	FooDB	31437929	details
Plant	Carya	FooDB	31437929	details
Plant	Brassica oleracea l. var. capitata l. f. alba dc.	FooDB	31437929	details
Plant	Physalis philadelphica var. immaculata	FooDB	31437929	details
Plant	Hyssopus officinalis	FooDB	31437929	details
Plant	Borago officinalis	FooDB	31437929	details
Plant	Raphanus sativus	FooDB	31437929	details
Plant	Prunus dulcis	FooDB	31437929	details
Plant	Vigna radiata	FooDB	31437929	details
Plant	Manihot esculenta	FooDB	31437929	details
Plant	Beta vulgaris ssp. cicla	FooDB	31437929	details
Plant	Scorzonera hispanica	FooDB	31437929	details
Plant	Angelica keiskei	FooDB	31437929	details
Plant	Vigna unguiculata ssp. sesquipedalis	FooDB	31437929	details
Plant	Ipomoea aquatica	FooDB	31437929	details
Plant	Musa x paradisiaca	FooDB	31437929	details
Plant	Cuminum cyminum	FooDB	31437929	details
Plant	Rubus spectabilis	FooDB	31437929	details
Plant	Allium sativum	FooDB	31437929	details
Plant	Arachis hypogaea	FooDB	31437929	details
Plant	Rubus idaeus	FooDB	31437929	details
Plant	Cantharellus cibarius	FooDB	31437929	details
Plant	Sinapis alba	FooDB	31437929	details
Plant	Fragaria x ananassa	FooDB	31437929	details
Plant	Pyrus communis	FooDB	31437929	details
Plant	Brassica ruvo	FooDB	31437929	details
Plant	Apium graveolens var. secalinum	FooDB	31437929	details
Plant	Morus nigra	FooDB	31437929	details
Plant	Abelmoschus esculentus	FooDB	31437929	details
Plant	Moringa oleifera	FooDB	31437929	details
Plant	Solanum lycopersicum	FooDB	31437929	details
Plant	Pinus edulis	FooDB	31437929	details
Plant	Passiflora edulis	FooDB	31437929	details
Plant	Opuntia macrorhiza	FooDB	31437929	details
Plant	Vigna angularis	FooDB	31437929	details
Plant	Manilkara zapota	FooDB	31437929	details
Plant	Cucurbita pepo var. clypeata	FooDB	31437929	details
Plant	Mentha spicata	FooDB	31437929	details
Plant	Helianthus annuus	FooDB	31437929	details
Plant	Allium cepa	FooDB	31437929	details
Plant	Corylus	FooDB	31437929	details
Plant	Malus	FooDB	31437929	details
Plant	Sambucus nigra	FooDB	31437929	details
Plant	Juglans	FooDB	31437929	details
Plant	Pisum sativum	FooDB	31437929	details
Plant	Mangifera indica	FooDB	31437929	details
Plant	Petroselinum crispum	FooDB	31437929	details
Plant	Ribes nigrum	FooDB	31437929	details
Plant	Zingiber officinale	FooDB	31437929	details
Plant	Illicium verum	FooDB	31437929	details
Plant	Chamaemelum nobile	FooDB	31437929	details
Plant		FooDB	31437929	details
Plant	Laurus nobilis	FooDB	31437929	details
Plant	Auricularia auricula-judae	FooDB	31437929	details
Plant	Attalea speciosa	FooDB	31437929	details
Plant	Juglans ailanthifolia	FooDB	31437929	details
Plant	Melissa officinalis	FooDB	31437929	details
Plant	Hippophae rhamnoides	FooDB	31437929	details
Plant	Polygonum alpinum	FooDB	31437929	details
Plant	Brassica juncea	FooDB	31437929	details
Plant	Pediomelum esculentum	FooDB	31437929	details
Plant	Spinacia oleracea	FooDB	31437929	details
Plant	Auricularia polytricha	FooDB	31437929	details
Plant	Camellia oleifera	FooDB	31437929	details
Plant	Vaccinium corymbosum	FooDB	31437929	details
Plant	Chrysanthemum coronarium	FooDB	31437929	details
Plant	Eleocharis dulcis	FooDB	31437929	details
Plant	Thymus vulgaris	FooDB	31437929	details
Plant	Actinidia chinensis	FooDB	31437929	details
Plant	Carica papaya	FooDB	31437929	details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB		details
Human All Tissues	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597	details

External Links

HMDB ID

HMDB0304435

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

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]

Showing metabocard for NADP (MMDBc0029481)

MOL for #<Metabolite:0x00007f456c084ec8>

3D MOL for #<Metabolite:0x00007f456c084ec8>

3D SDF for #<Metabolite:0x00007f456c084ec8>

3D-SDF for #<Metabolite:0x00007f456c084ec8>

PDB for #<Metabolite:0x00007f456c084ec8>

3D PDB for #<Metabolite:0x00007f456c084ec8>

SMILES for #<Metabolite:0x00007f456c084ec8>

INCHI for #<Metabolite:0x00007f456c084ec8>

Structure for #<Metabolite:0x00007f456c084ec8>

3D Structure for #<Metabolite:0x00007f456c084ec8>