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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (261) Show 261 proteins XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 14:57:20 UTC

HMDB ID

HMDB0000902

Secondary Accession Numbers

HMDB00902

Metabolite Identification

Common Name

NAD

Description

NAD (or nicotinamide adenine dinucleotide) is used extensively in glycolysis and the citric acid cycle of cellular respiration. The reducing potential stored in NADH can be either converted into ATP through the electron transport chain or used for anabolic metabolism. ATP "energy" is necessary for an organism to live. Green plants obtain ATP through photosynthesis, while other organisms obtain it via cellular respiration (Wikipedia ). NAD is a coenzyme composed of ribosylnicotinamide 5'-diphosphate coupled to adenosine 5'-phosphate by a pyrophosphate linkage. It is found widely in nature and is involved in numerous enzymatic reactions in which it serves as an electron carrier by being alternately oxidized (NAD+) and reduced (NADH) (Dorland, 27th ed).

Structure

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


  Mrv1652309042000132D          

 44 48  0  0  0  0            999 V2000
 9995.5688 9998.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3578 9998.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8653 9999.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5818 9999.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2961 9999.9046    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10000.0167 9999.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.7302 9999.9168    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10001.4459 9999.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.1573 9999.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.6358 9998.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.4258 9998.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10007.0717 9999.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.7873 9999.9292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10007.0717 9998.6928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.317810000.6318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.142710000.6318    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 9998.882710000.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.707610000.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.5378 9999.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.8704 9999.5142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.1253 9998.7296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10003.9503 9998.7296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10004.2052 9999.5142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.4809 9999.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0684 9998.7158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.8934 9998.7158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.1483 9999.5004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10006.351610000.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.637110001.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.922610000.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.9225 9999.9170    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
10005.6370 9999.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.3516 9999.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.033010000.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.6975 9999.5178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9993.1825 9998.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.0029 9998.9365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3385 9999.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.853510000.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.548010000.9388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1231 9999.9450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.123110000.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.338610001.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7905 9999.4600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  2  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 27  1  0  0  0  0
 25  1  1  1  0  0  0
 27  3  1  6  0  0  0
 26  2  1  1  0  0  0
 20  9  1  1  0  0  0
 22 11  1  6  0  0  0
 21 10  1  6  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 23 31  1  1  0  0  0
 33 12  1  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 34 40  1  0  0  0  0
 42 43  2  0  0  0  0
 39 43  1  0  0  0  0
 41 42  1  0  0  0  0
 38 41  1  0  0  0  0
 44 41  1  6  0  0  0
 44 25  1  0  0  0  0
 24 44  1  0  0  0  0
M  CHG  2  16  -1  31   1
M  END

HMDB0000902
     RDKit          3D
NAD
 71 75  0  0  0  0  0  0  0  0999 V2000
   -9.8142   -0.0474    2.5198 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5540   -0.1227    1.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4718   -0.2531    2.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5244   -0.0447    0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7022    0.1005   -0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6207    0.1696   -1.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3922    0.0958   -2.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2736   -0.0434   -1.6000 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.9775   -0.1198   -2.2857 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9992   -0.4278   -1.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9289    0.4464   -1.5587 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0704    0.5334   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391   -0.6997    0.0171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5796   -0.6463    1.3807 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.2112   -1.5579    2.4342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415    0.9085    2.0779 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.0165   -1.1869    1.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1043    0.0765    1.1163 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.4952    1.2613    0.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417    0.5052    2.7156 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126   -0.3571    0.2906 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1158   -1.4620    0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3664   -1.7925    0.0864 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2698   -0.7301    0.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4440   -1.3686   -0.3511 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5753   -0.4752   -0.3080 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7329   -0.6187   -0.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5663    0.4141   -0.6707 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9106    1.2281    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2982    2.4323    0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5747    2.9954    0.5151 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3898    3.0165    1.5536 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1694    2.5058    1.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8321    1.3441    1.2097 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6701    0.6826    0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571   -2.4775    0.6804 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4101   -3.4803    0.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1049   -2.9601    0.7323 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9856   -4.0421   -0.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6545    1.7530   -1.8052 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8537    2.7420   -2.3090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7057    1.2736   -2.8149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0369    1.1763   -4.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3282   -0.1124   -0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0611   -0.7312    3.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5060    0.6874    2.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6155    0.1499    0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5445    0.2840   -2.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3693    0.1538   -3.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0695   -0.8607   -3.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3827    0.1263   -2.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3059    1.3163   -0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7207    0.8680    0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624    1.4251    2.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173   -2.3222    0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3006   -1.3575    1.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1103   -1.9991   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2527   -1.7647   -1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0540   -1.4271   -1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4408    2.4683    0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6605    3.9512    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4578    3.0193    2.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8442   -1.9961    1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3338   -3.1706    0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7661   -3.1658    1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5071   -3.8056   -0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2063    2.0393   -0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0317    3.5690   -1.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5833    1.9161   -2.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8423    0.2161   -4.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3997   -0.2248    0.2642 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
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 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
 36 38  1  0
 38 39  1  0
 11 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
  8 44  2  0
 44  4  1  0
 42  9  1  0
 38 23  1  0
 35 26  1  0
 35 29  1  0
  1 45  1  0
  1 46  1  0
  5 47  1  0
  6 48  1  0
  7 49  1  0
  9 50  1  6
 11 51  1  6
 12 52  1  0
 12 53  1  0
 20 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  6
 25 58  1  6
 27 59  1  0
 31 60  1  0
 31 61  1  0
 33 62  1  0
 36 63  1  1
 37 64  1  0
 38 65  1  1
 39 66  1  0
 40 67  1  1
 41 68  1  0
 42 69  1  6
 43 70  1  0
 44 71  1  0
M  CHG  2   8   1  16  -1
M  END


  Mrv1652309042000132D          

 44 48  0  0  0  0            999 V2000
 9995.5688 9998.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3578 9998.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8653 9999.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5818 9999.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2961 9999.9046    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10000.0167 9999.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.7302 9999.9168    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10001.4459 9999.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.1573 9999.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.6358 9998.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.4258 9998.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10007.0717 9999.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.7873 9999.9292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10007.0717 9998.6928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.317810000.6318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.142710000.6318    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 9998.882710000.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.707610000.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.5378 9999.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.8704 9999.5142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.1253 9998.7296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10003.9503 9998.7296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10004.2052 9999.5142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.4809 9999.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0684 9998.7158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.8934 9998.7158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.1483 9999.5004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10006.351610000.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.637110001.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.922610000.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.9225 9999.9170    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
10005.6370 9999.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.3516 9999.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.033010000.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.6975 9999.5178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9993.1825 9998.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.0029 9998.9365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3385 9999.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.853510000.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.548010000.9388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1231 9999.9450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.123110000.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.338610001.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7905 9999.4600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  2  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 27  1  0  0  0  0
 25  1  1  1  0  0  0
 27  3  1  6  0  0  0
 26  2  1  1  0  0  0
 20  9  1  1  0  0  0
 22 11  1  6  0  0  0
 21 10  1  6  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 23 31  1  1  0  0  0
 33 12  1  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 34 40  1  0  0  0  0
 42 43  2  0  0  0  0
 39 43  1  0  0  0  0
 41 42  1  0  0  0  0
 38 41  1  0  0  0  0
 44 41  1  6  0  0  0
 44 25  1  0  0  0  0
 24 44  1  0  0  0  0
M  CHG  2  16  -1  31   1
M  END
> <DATABASE_ID>
HMDB0000902

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

> <INCHI_KEY>
BAWFJGJZGIEFAR-NNYOXOHSSA-N

> <FORMULA>
C21H27N7O14P2

> <MOLECULAR_WEIGHT>
663.4251

> <EXACT_MASS>
663.109121631

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
58.49654791808598

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.20

> <JCHEM_LOGP>
-10.450079715707801

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.1760493834094485

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.853072495787547

> <JCHEM_PKA_STRONGEST_BASIC>
6.382433210111532

> <JCHEM_POLAR_SURFACE_AREA>
322.08000000000004

> <JCHEM_REFRACTIVITY>
151.81179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.14e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000902
     RDKit          3D
NAD
 71 75  0  0  0  0  0  0  0  0999 V2000
   -9.8142   -0.0474    2.5198 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5540   -0.1227    1.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4718   -0.2531    2.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5244   -0.0447    0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7022    0.1005   -0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6207    0.1696   -1.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3922    0.0958   -2.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2736   -0.0434   -1.6000 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.9775   -0.1198   -2.2857 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9992   -0.4278   -1.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9289    0.4464   -1.5587 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0704    0.5334   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391   -0.6997    0.0171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5796   -0.6463    1.3807 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.2112   -1.5579    2.4342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415    0.9085    2.0779 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.0165   -1.1869    1.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1043    0.0765    1.1163 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.4952    1.2613    0.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417    0.5052    2.7156 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126   -0.3571    0.2906 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1158   -1.4620    0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3664   -1.7925    0.0864 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2698   -0.7301    0.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4440   -1.3686   -0.3511 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5753   -0.4752   -0.3080 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7329   -0.6187   -0.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5663    0.4141   -0.6707 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9106    1.2281    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2982    2.4323    0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5747    2.9954    0.5151 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3898    3.0165    1.5536 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1694    2.5058    1.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8321    1.3441    1.2097 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6701    0.6826    0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571   -2.4775    0.6804 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4101   -3.4803    0.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1049   -2.9601    0.7323 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9856   -4.0421   -0.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6545    1.7530   -1.8052 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8537    2.7420   -2.3090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7057    1.2736   -2.8149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0369    1.1763   -4.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3282   -0.1124   -0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0611   -0.7312    3.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5060    0.6874    2.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6155    0.1499    0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5445    0.2840   -2.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3693    0.1538   -3.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0695   -0.8607   -3.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3827    0.1263   -2.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3059    1.3163   -0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7207    0.8680    0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624    1.4251    2.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173   -2.3222    0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3006   -1.3575    1.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1103   -1.9991   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2527   -1.7647   -1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0540   -1.4271   -1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4408    2.4683    0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6605    3.9512    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4578    3.0193    2.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8442   -1.9961    1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3338   -3.1706    0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7661   -3.1658    1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5071   -3.8056   -0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2063    2.0393   -0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0317    3.5690   -1.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5833    1.9161   -2.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8423    0.2161   -4.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3997   -0.2248    0.2642 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
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 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
 36 38  1  0
 38 39  1  0
 11 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
  8 44  2  0
 44  4  1  0
 42  9  1  0
 38 23  1  0
 35 26  1  0
 35 29  1  0
  1 45  1  0
  1 46  1  0
  5 47  1  0
  6 48  1  0
  7 49  1  0
  9 50  1  6
 11 51  1  6
 12 52  1  0
 12 53  1  0
 20 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  6
 25 58  1  6
 27 59  1  0
 31 60  1  0
 31 61  1  0
 33 62  1  0
 36 63  1  1
 37 64  1  0
 38 65  1  1
 39 66  1  0
 40 67  1  1
 41 68  1  0
 42 69  1  6
 43 70  1  0
 44 71  1  0
M  CHG  2   8   1  16  -1
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  O   UNK     0    8658.3958663.031   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0    8661.7358663.015   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0    8662.6828666.489   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8664.0198665.717   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0    8665.3538666.489   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0    8666.6988665.743   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0    8668.0308666.511   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0    8669.3668665.743   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0    8670.6948666.511   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    8671.5878663.042   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8674.9288663.057   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    8679.8678665.766   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0    8681.2038666.535   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0    8679.8678664.227   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    8667.2608667.846   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0    8668.8008667.846   0.000  0.00  0.00           O-1
HETATM   17  O   UNK     0    8664.5818667.823   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0    8666.1218667.823   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0    8673.2718666.665   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0    8672.0258665.760   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8672.5018664.295   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8674.0418664.295   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8674.5168665.760   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0    8660.0988666.639   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0    8659.3288664.269   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8660.8688664.269   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8661.3438665.734   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8678.5238668.052   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8677.1898668.822   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8675.8568668.052   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0    8675.8558666.512   0.000  0.00  0.00           N+1
HETATM   32  C   UNK     0    8677.1898665.742   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8678.5238666.512   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8653.6628667.173   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0    8653.0358665.767   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0    8653.9418664.521   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0    8655.4728664.681   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0    8656.0998666.088   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    8655.1938667.334   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0    8652.7568668.419   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0    8657.5638666.564   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0    8657.5638668.104   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0    8656.0998668.580   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0    8658.8098665.659   0.000  0.00  0.00           C+0
CONECT    1   25                                                            
CONECT    2   26                                                            
CONECT    3    4   27                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   17   18                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   15   16                                             
CONECT    8    7    9                                                       
CONECT    9    8   20                                                       
CONECT   10   21                                                            
CONECT   11   22                                                            
CONECT   12   13   14   33                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    7                                                            
CONECT   16    7                                                            
CONECT   17    5                                                            
CONECT   18    5                                                            
CONECT   19   20   23                                                       
CONECT   20   21   19    9                                                  
CONECT   21   20   22   10                                                  
CONECT   22   21   23   11                                                  
CONECT   23   22   19   31                                                  
CONECT   24   27   44                                                       
CONECT   25   26    1   44                                                  
CONECT   26   25   27    2                                                  
CONECT   27   26   24    3                                                  
CONECT   28   29   33                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   23                                                  
CONECT   32   33   31                                                       
CONECT   33   32   28   12                                                  
CONECT   34   39   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   39   37   41                                                  
CONECT   39   38   34   43                                                  
CONECT   40   34                                                            
CONECT   41   42   38   44                                                  
CONECT   42   43   41                                                       
CONECT   43   42   39                                                       
CONECT   44   41   25   24                                                  
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

COMPND    HMDB0000902
HETATM    1  N1  UNL     1      -9.814  -0.047   2.520  1.00  0.00           N  
HETATM    2  C1  UNL     1      -8.554  -0.123   1.858  1.00  0.00           C  
HETATM    3  O1  UNL     1      -7.472  -0.253   2.471  1.00  0.00           O  
HETATM    4  C2  UNL     1      -8.524  -0.045   0.407  1.00  0.00           C  
HETATM    5  C3  UNL     1      -9.702   0.101  -0.324  1.00  0.00           C  
HETATM    6  C4  UNL     1      -9.621   0.170  -1.691  1.00  0.00           C  
HETATM    7  C5  UNL     1      -8.392   0.096  -2.317  1.00  0.00           C  
HETATM    8  N2  UNL     1      -7.274  -0.043  -1.600  1.00  0.00           N1+
HETATM    9  C6  UNL     1      -5.978  -0.120  -2.286  1.00  0.00           C  
HETATM   10  O2  UNL     1      -4.999  -0.428  -1.379  1.00  0.00           O  
HETATM   11  C7  UNL     1      -3.929   0.446  -1.559  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.070   0.533  -0.326  1.00  0.00           C  
HETATM   13  O3  UNL     1      -2.539  -0.700   0.017  1.00  0.00           O  
HETATM   14  P1  UNL     1      -1.580  -0.646   1.381  1.00  0.00           P  
HETATM   15  O4  UNL     1      -2.211  -1.558   2.434  1.00  0.00           O  
HETATM   16  O5  UNL     1      -1.542   0.908   2.078  1.00  0.00           O1-
HETATM   17  O6  UNL     1      -0.016  -1.187   1.133  1.00  0.00           O  
HETATM   18  P2  UNL     1       1.104   0.077   1.116  1.00  0.00           P  
HETATM   19  O7  UNL     1       0.495   1.261   0.395  1.00  0.00           O  
HETATM   20  O8  UNL     1       1.442   0.505   2.716  1.00  0.00           O  
HETATM   21  O9  UNL     1       2.513  -0.357   0.291  1.00  0.00           O  
HETATM   22  C9  UNL     1       3.116  -1.462   0.875  1.00  0.00           C  
HETATM   23  C10 UNL     1       4.366  -1.792   0.086  1.00  0.00           C  
HETATM   24  O10 UNL     1       5.270  -0.730   0.084  1.00  0.00           O  
HETATM   25  C11 UNL     1       6.444  -1.369  -0.351  1.00  0.00           C  
HETATM   26  N3  UNL     1       7.575  -0.475  -0.308  1.00  0.00           N  
HETATM   27  C12 UNL     1       8.733  -0.619  -0.943  1.00  0.00           C  
HETATM   28  N4  UNL     1       9.566   0.414  -0.671  1.00  0.00           N  
HETATM   29  C13 UNL     1       8.911   1.228   0.160  1.00  0.00           C  
HETATM   30  C14 UNL     1       9.298   2.432   0.752  1.00  0.00           C  
HETATM   31  N5  UNL     1      10.575   2.995   0.515  1.00  0.00           N  
HETATM   32  N6  UNL     1       8.390   3.017   1.554  1.00  0.00           N  
HETATM   33  C15 UNL     1       7.169   2.506   1.798  1.00  0.00           C  
HETATM   34  N7  UNL     1       6.832   1.344   1.210  1.00  0.00           N  
HETATM   35  C16 UNL     1       7.670   0.683   0.391  1.00  0.00           C  
HETATM   36  C17 UNL     1       6.557  -2.478   0.680  1.00  0.00           C  
HETATM   37  O11 UNL     1       7.410  -3.480   0.279  1.00  0.00           O  
HETATM   38  C18 UNL     1       5.105  -2.960   0.732  1.00  0.00           C  
HETATM   39  O12 UNL     1       4.986  -4.042  -0.129  1.00  0.00           O  
HETATM   40  C19 UNL     1      -4.654   1.753  -1.805  1.00  0.00           C  
HETATM   41  O13 UNL     1      -3.854   2.742  -2.309  1.00  0.00           O  
HETATM   42  C20 UNL     1      -5.706   1.274  -2.815  1.00  0.00           C  
HETATM   43  O14 UNL     1      -5.037   1.176  -4.041  1.00  0.00           O  
HETATM   44  C21 UNL     1      -7.328  -0.112  -0.277  1.00  0.00           C  
HETATM   45  H1  UNL     1     -10.061  -0.731   3.290  1.00  0.00           H  
HETATM   46  H2  UNL     1     -10.506   0.687   2.247  1.00  0.00           H  
HETATM   47  H3  UNL     1     -10.616   0.150   0.243  1.00  0.00           H  
HETATM   48  H4  UNL     1     -10.544   0.284  -2.273  1.00  0.00           H  
HETATM   49  H5  UNL     1      -8.369   0.154  -3.397  1.00  0.00           H  
HETATM   50  H6  UNL     1      -6.069  -0.861  -3.094  1.00  0.00           H  
HETATM   51  H7  UNL     1      -3.383   0.126  -2.452  1.00  0.00           H  
HETATM   52  H8  UNL     1      -2.306   1.316  -0.486  1.00  0.00           H  
HETATM   53  H9  UNL     1      -3.721   0.868   0.514  1.00  0.00           H  
HETATM   54  H10 UNL     1       1.762   1.425   2.707  1.00  0.00           H  
HETATM   55  H11 UNL     1       2.417  -2.322   0.731  1.00  0.00           H  
HETATM   56  H12 UNL     1       3.301  -1.357   1.943  1.00  0.00           H  
HETATM   57  H13 UNL     1       4.110  -1.999  -0.973  1.00  0.00           H  
HETATM   58  H14 UNL     1       6.253  -1.765  -1.363  1.00  0.00           H  
HETATM   59  H15 UNL     1       9.054  -1.427  -1.613  1.00  0.00           H  
HETATM   60  H16 UNL     1      11.441   2.468   0.726  1.00  0.00           H  
HETATM   61  H17 UNL     1      10.661   3.951   0.124  1.00  0.00           H  
HETATM   62  H18 UNL     1       6.458   3.019   2.462  1.00  0.00           H  
HETATM   63  H19 UNL     1       6.844  -1.996   1.632  1.00  0.00           H  
HETATM   64  H20 UNL     1       8.334  -3.171   0.460  1.00  0.00           H  
HETATM   65  H21 UNL     1       4.766  -3.166   1.747  1.00  0.00           H  
HETATM   66  H22 UNL     1       5.507  -3.806  -0.946  1.00  0.00           H  
HETATM   67  H23 UNL     1      -5.206   2.039  -0.879  1.00  0.00           H  
HETATM   68  H24 UNL     1      -4.032   3.569  -1.756  1.00  0.00           H  
HETATM   69  H25 UNL     1      -6.583   1.916  -2.842  1.00  0.00           H  
HETATM   70  H26 UNL     1      -4.842   0.216  -4.278  1.00  0.00           H  
HETATM   71  H27 UNL     1      -6.400  -0.225   0.264  1.00  0.00           H  
CONECT    1    2   45   46
CONECT    2    3    3    4
CONECT    4    5    5   44
CONECT    5    6   47
CONECT    6    7    7   48
CONECT    7    8   49
CONECT    8    9   44   44
CONECT    9   10   42   50
CONECT   10   11
CONECT   11   12   40   51
CONECT   12   13   52   53
CONECT   13   14
CONECT   14   15   15   16   17
CONECT   17   18
CONECT   18   19   19   20   21
CONECT   20   54
CONECT   21   22
CONECT   22   23   55   56
CONECT   23   24   38   57
CONECT   24   25
CONECT   25   26   36   58
CONECT   26   27   35
CONECT   27   28   28   59
CONECT   28   29
CONECT   29   30   30   35
CONECT   30   31   32
CONECT   31   60   61
CONECT   32   33   33
CONECT   33   34   62
CONECT   34   35   35
CONECT   36   37   38   63
CONECT   37   64
CONECT   38   39   65
CONECT   39   66
CONECT   40   41   42   67
CONECT   41   68
CONECT   42   43   69
CONECT   43   70
CONECT   44   71
END

HMDB0000902
     RDKit          3D
NAD
 71 75  0  0  0  0  0  0  0  0999 V2000
   -9.8142   -0.0474    2.5198 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5540   -0.1227    1.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4718   -0.2531    2.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5244   -0.0447    0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7022    0.1005   -0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6207    0.1696   -1.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3922    0.0958   -2.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2736   -0.0434   -1.6000 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.9775   -0.1198   -2.2857 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9992   -0.4278   -1.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9289    0.4464   -1.5587 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0704    0.5334   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391   -0.6997    0.0171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5796   -0.6463    1.3807 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.2112   -1.5579    2.4342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415    0.9085    2.0779 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.0165   -1.1869    1.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1043    0.0765    1.1163 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.4952    1.2613    0.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417    0.5052    2.7156 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126   -0.3571    0.2906 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1158   -1.4620    0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3664   -1.7925    0.0864 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2698   -0.7301    0.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4440   -1.3686   -0.3511 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5753   -0.4752   -0.3080 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7329   -0.6187   -0.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5663    0.4141   -0.6707 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9106    1.2281    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2982    2.4323    0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5747    2.9954    0.5151 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3898    3.0165    1.5536 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1694    2.5058    1.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8321    1.3441    1.2097 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6701    0.6826    0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571   -2.4775    0.6804 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4101   -3.4803    0.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1049   -2.9601    0.7323 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9856   -4.0421   -0.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6545    1.7530   -1.8052 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8537    2.7420   -2.3090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7057    1.2736   -2.8149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0369    1.1763   -4.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3282   -0.1124   -0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0611   -0.7312    3.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5060    0.6874    2.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6155    0.1499    0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5445    0.2840   -2.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3693    0.1538   -3.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0695   -0.8607   -3.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3827    0.1263   -2.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3059    1.3163   -0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7207    0.8680    0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624    1.4251    2.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173   -2.3222    0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3006   -1.3575    1.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1103   -1.9991   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2527   -1.7647   -1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0540   -1.4271   -1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4408    2.4683    0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6605    3.9512    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4578    3.0193    2.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8442   -1.9961    1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3338   -3.1706    0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7661   -3.1658    1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5071   -3.8056   -0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2063    2.0393   -0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0317    3.5690   -1.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5833    1.9161   -2.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8423    0.2161   -4.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3997   -0.2248    0.2642 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
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 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
 36 38  1  0
 38 39  1  0
 11 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
  8 44  2  0
 44  4  1  0
 42  9  1  0
 38 23  1  0
 35 26  1  0
 35 29  1  0
  1 45  1  0
  1 46  1  0
  5 47  1  0
  6 48  1  0
  7 49  1  0
  9 50  1  6
 11 51  1  6
 12 52  1  0
 12 53  1  0
 20 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  6
 25 58  1  6
 27 59  1  0
 31 60  1  0
 31 61  1  0
 33 62  1  0
 36 63  1  1
 37 64  1  0
 38 65  1  1
 39 66  1  0
 40 67  1  1
 41 68  1  0
 42 69  1  6
 43 70  1  0
 44 71  1  0
M  CHG  2   8   1  16  -1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Codehydrogenase I	ChEBI
Coenzyme I	ChEBI
Cozymase I	ChEBI
Diphosphopyridine nucleotide	ChEBI
DPN	ChEBI
Nadide	ChEBI
NICOTINAMIDE-adenine-dinucleotide	ChEBI
Adenine dinucleotide, dihydronicotinamide	MeSH
NAD	MeSH
Nicotinamide-adenine dinucleotide	MeSH
Nucleotide, diphosphopyridine	MeSH
Dihydronicotinamide adenine dinucleotide	MeSH
NADH	MeSH
Nicotinamide adenine dinucleotide	MeSH
Dinucleotide, nicotinamide-adenine	MeSH
Dinucleotide, dihydronicotinamide adenine	MeSH
Adenine-nicotinamide dinucleotide	HMDB
NAD+	HMDB
Oxidized diphosphopyridine nucleotide	HMDB
beta-Diphosphopyridine nucleotide	HMDB
beta-NAD	HMDB
beta-NAD+	HMDB
beta-Nicotinamide adenine dinucleotide	HMDB
beta-Nicotinamide adenine dinucleotide hydrate	HMDB
β-Diphosphopyridine nucleotide	HMDB
β-NAD	HMDB
β-NAD+	HMDB
β-Nicotinamide adenine dinucleotide	HMDB
β-Nicotinamide adenine dinucleotide hydrate	HMDB

Chemical Formula

C₂₁H₂₇N₇O₁₄P₂

Average Molecular Weight

663.4251

Monoisotopic Molecular Weight

663.109121631

IUPAC Name

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

Traditional Name

1-[(2R,3R,4S,5R)-5-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-3-(C-hydroxycarbonimidoyl)-1lambda5-pyridin-1-ylium

CAS Registry Number

53-84-9

SMILES

NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

InChI Key

BAWFJGJZGIEFAR-NNYOXOHSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as (5'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (5'->5')-phosphodiester linkage.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

(5'->5')-dinucleotides

Sub Class

Not Available

Direct Parent

(5'->5')-dinucleotides

Alternative Parents

Substituents

(5'->5')-dinucleotide
Purine nucleotide sugar
Purine ribonucleoside diphosphate
Purine ribonucleoside monophosphate
Nicotinamide-nucleotide
Pyridine nucleotide
Pentose-5-phosphate
Pentose phosphate
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Purine
Imidazopyrimidine
Nicotinamide
Monoalkyl phosphate
Aminopyrimidine
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Imidolactam
Phosphoric acid ester
Alkyl phosphate
Pyrimidine
Pyridinium
Pyridine
Tetrahydrofuran
Azole
Imidazole
Heteroaromatic compound
Secondary alcohol
Carboximidic acid derivative
Carboximidic acid
Organoheterocyclic compound
Oxacycle
Azacycle
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Organic zwitterion
Primary amine
Organonitrogen compound
Amine
Organic nitrogen compound
Alcohol
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

NAD (CHEBI:44215 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	140.0 - 142.0 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	752.5 mg/mL	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	Astarita_neg	226.3	30932474

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.81 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-10	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	1.85	ChemAxon
pKa (Strongest Basic)	6.38	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	322.08 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	151.81 m³·mol⁻¹	ChemAxon
Polarizability	58.5 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
DeepCCS	[M+H]+	214.298	30932474
DeepCCS	[M-H]-	212.644	30932474
DeepCCS	[M-2H]-	246.68	30932474
DeepCCS	[M+Na]+	220.455	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
NAD	NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O	5442.7	Standard polar	33892256
NAD	NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O	3667.4	Standard non polar	33892256
NAD	NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O	5742.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - NAD GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - NAD GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - NAD GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - NAD GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - NAD GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - NAD GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - NAD GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - NAD GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - NAD GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - NAD GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - NAD GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - NAD GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - NAD GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - NAD GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - NAD GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - NAD GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - NAD GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - NAD GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - NAD GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - NAD GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - NAD GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - NAD GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - NAD GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - NAD GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - NAD GC-MS (TMS_2_18) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - NAD Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-03di-0000029000-870aa620464a4fedbe8d	2019-11-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - NAD Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-002r-0930610000-ccd233f26036136ba3e8	2019-11-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - NAD Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-000i-0900000000-ec77ba41ae7dbcfd08a2	2019-11-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - NAD LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOF	splash10-00dl-0219003700-2f52e3c5db41066a112c	2019-11-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - NAD LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOF	splash10-0uk9-0301009000-a3d0c464e56f6e320c80	2019-11-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - NAD LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOF	splash10-00dl-0000090000-c18a7719161c63a71938	2019-11-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - NAD LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOF	splash10-0udi-0000009000-1dde5b221786fe375304	2019-11-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - NAD LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOF	splash10-0002-0911001000-bd16ca8021ab63e9e290	2019-11-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - NAD LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOF	splash10-001i-0900000000-662adda5a00fce5c5017	2019-11-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - NAD LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOF	splash10-03di-0900000000-a2724dbab2ca6eb7e8da	2019-11-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - NAD LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOF	splash10-00dl-0400090000-19bb49ef6fe960f224d2	2019-11-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - NAD LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative-QTOF	splash10-006x-0011297400-efee4fe3a4cf024c960a	2019-11-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - NAD LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative-QTOF	splash10-004i-0028900000-8ec9bcaf25513495b979	2019-11-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - NAD LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative-QTOF	splash10-0a4i-0011953000-577487fb6aff29c77330	2019-11-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - NAD LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative-QTOF	splash10-00di-0000009000-e1d0afb4e7926a0f845e	2019-11-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - NAD LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative-QTOF	splash10-0006-0001092010-1dcbca7a5ffe61f23e50	2019-11-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - NAD LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative-QTOF	splash10-004i-0028900000-764e3ecea72fe178a87e	2019-11-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - NAD LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative-QTOF	splash10-004i-0018900000-3b774fba9b96129baa6c	2019-11-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - NAD LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative-QTOF	splash10-0006-0000090000-d4236efb9eec36017416	2019-11-22	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - NAD 10V, Positive-QTOF	splash10-03di-0000009000-3cb1cc8e613a3e179149	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - NAD 20V, Positive-QTOF	splash10-014j-0000009000-4bd400c0be81ab938465	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - NAD 40V, Positive-QTOF	splash10-0006-6920102000-5fc300f474c5dc2b8600	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - NAD 10V, Negative-QTOF	splash10-03di-0000009000-96d7faa48cdd181798a0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - NAD 20V, Negative-QTOF	splash10-03di-1100109000-f496601a0ac75ae3d4a5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - NAD 40V, Negative-QTOF	splash10-003s-9201000000-c06274c9b4d1b70a9ce2	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	2019-11-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Mitochondria
Nucleus
Endoplasmic reticulum
Peroxisome

Biospecimen Locations

Blood
Cellular Cytoplasm

Tissue Locations

Adrenal Gland
Brain
Epidermis
Fibroblasts
Liver
Placenta
Platelet
Prostate
Skeletal Muscle

Pathways

Name	SMPDB/PathBank	KEGG
Nitrogen metabolism	Not Available
Glycolysis
Citric Acid Cycle
Gluconeogenesis
Glutamate Metabolism

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	24.3 (23.0-25.6) uM	Adult (>18 years old)	Both	Normal	17709435	details
Cellular Cytoplasm	Detected and Quantified	88.7 uM	Adult (>18 years old)	Both	Normal	15882454	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.0036 uM	Infant (0-1 year old)	Female	Nicotinamide Adenine Dinucleotide Deficiency	28792876	details
Blood	Detected and Quantified	29.1 (25.0-33.2) uM	Adult (>18 years old)	Both	Pellagra	17709435	details

Associated Disorders and Diseases

Disease References

Pellagra
Creeke PI, Dibari F, Cheung E, van den Briel T, Kyroussis E, Seal AJ: Whole blood NAD and NADP concentrations are not depressed in subjects with clinical pellagra. J Nutr. 2007 Sep;137(9):2013-7. [PubMed:17709435 ]
Nicotinamide Adenine Dinucleotide Deficiency
Shi H, Enriquez A, Rapadas M, Martin EMMA, Wang R, Moreau J, Lim CK, Szot JO, Ip E, Hughes JN, Sugimoto K, Humphreys DT, McInerney-Leo AM, Leo PJ, Maghzal GJ, Halliday J, Smith J, Colley A, Mark PR, Collins F, Sillence DO, Winlaw DS, Ho JWK, Guillemin GJ, Brown MA, Kikuchi K, Thomas PQ, Stocker R, Giannoulatou E, Chapman G, Duncan EL, Sparrow DB, Dunwoodie SL: NAD Deficiency, Congenital Malformations, and Niacin Supplementation. N Engl J Med. 2017 Aug 10;377(6):544-552. doi: 10.1056/NEJMoa1616361. [PubMed:28792876 ]

Associated OMIM IDs

None

External Links

DrugBank ID

DB14128

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Nicotinamide_adenine_dinucleotide

METLIN ID

Not Available

PubChem Compound

5892

PDB ID

Not Available

ChEBI ID

44215

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Hughes, N. A.; Kenner, G. W.; Todd, Alexander. Codehydrogenases. III. Synthesis of diphosphopyridine nucleotide (cozymase) and triphosphopyridine nucleotide. Journal of the Chemical Society (1957), 3733-8.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Brautigam CA, Chuang JL, Tomchick DR, Machius M, Chuang DT: Crystal structure of human dihydrolipoamide dehydrogenase: NAD+/NADH binding and the structural basis of disease-causing mutations. J Mol Biol. 2005 Jul 15;350(3):543-52. [PubMed:15946682 ]
Sreekumar A, Poisson LM, Rajendiran TM, Khan AP, Cao Q, Yu J, Laxman B, Mehra R, Lonigro RJ, Li Y, Nyati MK, Ahsan A, Kalyana-Sundaram S, Han B, Cao X, Byun J, Omenn GS, Ghosh D, Pennathur S, Alexander DC, Berger A, Shuster JR, Wei JT, Varambally S, Beecher C, Chinnaiyan AM: Metabolomic profiles delineate potential role for sarcosine in prostate cancer progression. Nature. 2009 Feb 12;457(7231):910-4. doi: 10.1038/nature07762. [PubMed:19212411 ]
Nakayama Y, Kinoshita A, Tomita M: Dynamic simulation of red blood cell metabolism and its application to the analysis of a pathological condition. Theor Biol Med Model. 2005 May 9;2:18. [PubMed:15882454 ]
Ying W: NAD+ and NADH in cellular functions and cell death. Front Biosci. 2006 Sep 1;11:3129-48. [PubMed:16720381 ]
Hamza A, Cho H, Tai HH, Zhan CG: Understanding human 15-hydroxyprostaglandin dehydrogenase binding with NAD+ and PGE2 by homology modeling, docking and molecular dynamics simulation. Bioorg Med Chem. 2005 Jul 15;13(14):4544-51. [PubMed:15908215 ]
Begonja AJ, Gambaryan S, Geiger J, Aktas B, Pozgajova M, Nieswandt B, Walter U: Platelet NAD(P)H-oxidase-generated ROS production regulates alphaIIbbeta3-integrin activation independent of the NO/cGMP pathway. Blood. 2005 Oct 15;106(8):2757-60. Epub 2005 Jun 23. [PubMed:15976180 ]
Bruzzone S, Moreschi I, Guida L, Usai C, Zocchi E, De Flora A: Extracellular NAD+ regulates intracellular calcium levels and induces activation of human granulocytes. Biochem J. 2006 Feb 1;393(Pt 3):697-704. [PubMed:16225456 ]
Kim MY, Zhang T, Kraus WL: Poly(ADP-ribosyl)ation by PARP-1: 'PAR-laying' NAD+ into a nuclear signal. Genes Dev. 2005 Sep 1;19(17):1951-67. [PubMed:16140981 ]
Kunsman GW, Manno JE, Cockerham KR, Manno BR: A modification and validation of two urine ethanol procedures for use with the Monarch 2000 Chemistry System. J Anal Toxicol. 1991 May-Jun;15(3):130-5. [PubMed:1943056 ]
Orczyk J, Morre DM, Morre DJ: Periodic fluctuations in oxygen consumption comparing HeLa (cancer) and CHO (non-cancer) cells and response to external NAD(P)+/NAD(P)H. Mol Cell Biochem. 2005 May;273(1-2):161-7. [PubMed:16013451 ]
Krotz F, Sohn HY, Gloe T, Zahler S, Riexinger T, Schiele TM, Becker BF, Theisen K, Klauss V, Pohl U: NAD(P)H oxidase-dependent platelet superoxide anion release increases platelet recruitment. Blood. 2002 Aug 1;100(3):917-24. [PubMed:12130503 ]
Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Only showing the first 10 proteins. There are 261 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Pyruvate dehydrogenase E1 component subunit beta, mitochondrial

General function:: Involved in catalytic activity
Specific function:: The pyruvate dehydrogenase complex catalyzes the overall conversion of pyruvate to acetyl-CoA and CO(2), and thereby links the glycolytic pathway to the tricarboxylic cycle.
Gene Name:: PDHB
Uniprot ID:: P11177
Molecular weight:: 39233.1

Enzyme Details

2. Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial

General function:: Involved in oxidoreductase activity, acting on the aldehyde or oxo group of donors, disulfide as acceptor
Specific function:: The pyruvate dehydrogenase complex catalyzes the overall conversion of pyruvate to acetyl-CoA and CO(2), and thereby links the glycolytic pathway to the tricarboxylic cycle.
Gene Name:: PDHA1
Uniprot ID:: P08559
Molecular weight:: 43295.255

Reactions

Coenzyme A + NAD + Pyruvic acid → Carbon dioxide + Hydrogen Ion + NADH + Acetyl-CoA	details

Enzyme Details

3. Pyruvate dehydrogenase E1 component subunit alpha, testis-specific form, mitochondrial

General function:: Involved in oxidoreductase activity, acting on the aldehyde or oxo group of donors, disulfide as acceptor
Specific function:: The pyruvate dehydrogenase complex catalyzes the overall conversion of pyruvate to acetyl-CoA and CO(2), and thereby links the glycolytic pathway to the tricarboxylic cycle.
Gene Name:: PDHA2
Uniprot ID:: P29803
Molecular weight:: 42932.855

Enzyme Details

4. Methylmalonate-semialdehyde dehydrogenase [acylating], mitochondrial

General function:: Involved in oxidoreductase activity
Specific function:: Plays a role in valine and pyrimidine metabolism. Binds fatty acyl-CoA.
Gene Name:: ALDH6A1
Uniprot ID:: Q02252
Molecular weight:: 57839.31

Reactions

2-Methyl-3-oxopropanoic acid + Coenzyme A + Water + NAD → Propionyl-CoA + Hydrogen carbonate + NADH	details
Malonic semialdehyde + Coenzyme A + NAD → Acetyl-CoA + Carbon dioxide + NADH + Hydrogen Ion	details
(S)-Methylmalonic acid semialdehyde + Coenzyme A + NAD → Propionyl-CoA + Carbon dioxide + NADH + Hydrogen Ion	details
(S)-Methylmalonic acid semialdehyde + Coenzyme A + NAD → Methylmalonyl-CoA + NADH + Hydrogen Ion	details

Enzyme Details

5. Dihydrolipoyl dehydrogenase, mitochondrial

General function:: Involved in oxidoreductase activity
Specific function:: Lipoamide dehydrogenase is a component of the glycine cleavage system as well as of the alpha-ketoacid dehydrogenase complexes. Involved in the hyperactivation of spermatazoa during capacitation and in the spermatazoal acrosome reaction.
Gene Name:: DLD
Uniprot ID:: P09622
Molecular weight:: 54176.91

Reactions

Protein N(6)-(dihydrolipoyl)lysine + NAD → protein N(6)-(lipoyl)lysine + NADH	details
Dihydrolipoamide + NAD → Lipoamide + NADH + Hydrogen Ion	details
Dihydrolipoylprotein + NAD → Lipoylprotein + NADH + Hydrogen Ion	details
Enzyme N6-(dihydrolipoyl)lysine + NAD → Enzyme N6-(lipoyl)lysine + NADH + Hydrogen Ion	details
Coenzyme A + NAD + Pyruvic acid → Carbon dioxide + Hydrogen Ion + NADH + Acetyl-CoA	details

Enzyme Details

6. Dihydrolipoyllysine-residue acetyltransferase component of pyruvate dehydrogenase complex, mitochondrial

General function:: Involved in acyltransferase activity
Specific function:: The pyruvate dehydrogenase complex catalyzes the overall conversion of pyruvate to acetyl-CoA and CO(2), and thereby links the glycolytic pathway to the tricarboxylic cycle.
Gene Name:: DLAT
Uniprot ID:: P10515
Molecular weight:: 68996.03

Reactions

Coenzyme A + NAD + Pyruvic acid → Carbon dioxide + Hydrogen Ion + NADH + Acetyl-CoA	details

Enzyme Details

7. Aldo-keto reductase family 1 member C4

General function:: Involved in oxidoreductase activity
Specific function:: Catalyzes the transformation of the potent androgen dihydrotestosterone (DHT) into the less active form, 5-alpha-androstan-3-alpha,17-beta-diol (3-alpha-diol). Also has some 20-alpha-hydroxysteroid dehydrogenase activity. The biotransformation of the pesticide chlordecone (kepone) to its corresponding alcohol leads to increased biliary excretion of the pesticide and concomitant reduction of its neurotoxicity since bile is the major excretory route.
Gene Name:: AKR1C4
Uniprot ID:: P17516
Molecular weight:: 37094.57

Reactions

Androsterone + NAD → Androstanedione + NADH + Hydrogen Ion	details
Etiocholanolone + NAD → Etiocholanedione + NADH + Hydrogen Ion	details
3a,7a-Dihydroxy-5b-cholestane + NAD → 7a-Hydroxy-5b-cholestan-3-one + NADH + Hydrogen Ion	details
5beta-Cholestane-3alpha,7alpha,12alpha-triol + NAD → 7a,12a-Dihydroxy-5b-cholestan-3-one + NADH + Hydrogen Ion	details
Tetrahydrocortisone + NAD → 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione + NADH + Hydrogen Ion	details
Tetrahydrocortisol + NAD → Dihydrocortisol + NADH + Hydrogen Ion	details
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al + NAD → 11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al + NADH + Hydrogen Ion	details
Tetrahydrocorticosterone + NAD → 11b,21-Dihydroxy-5b-pregnane-3,20-dione + NADH + Hydrogen Ion	details
3a,21-Dihydroxy-5b-pregnane-11,20-dione + NAD → 21-Hydroxy-5b-pregnane-3,11,20-trione + NADH + Hydrogen Ion	details
3a-Hydroxy-5b-pregnane-20-one + NAD → 5a-Pregnane-3,20-dione + NADH + Hydrogen Ion	details

Enzyme Details

8. 15-hydroxyprostaglandin dehydrogenase [NAD(+)]

General function:: Involved in oxidoreductase activity
Specific function:: Prostaglandin inactivation. Contributes to the regulation of events that are under the control of prostaglandin levels. Catalyzes the NAD-dependent dehydrogenation of lipoxin A4 to form 15-oxo-lipoxin A4. Inhibits in vivo proliferation of colon cancer cells.
Gene Name:: HPGD
Uniprot ID:: P15428
Molecular weight:: 28977.105

Reactions

(5Z,13E,15S)-11-alpha,15-dihydroxy-9-oxoprost-5,13-dienoate + NAD → (5Z,13E)-11-alpha-hydroxy-9,15-dioxoprost-5,13-dienoate + NADH	details

Enzyme Details

9. Tyrosinase

General function:: Involved in oxidoreductase activity
Specific function:: This is a copper-containing oxidase that functions in the formation of pigments such as melanins and other polyphenolic compounds. Catalyzes the rate-limiting conversions of tyrosine to DOPA, DOPA to DOPA-quinone and possibly 5,6-dihydroxyindole to indole-5,6 quinone.
Gene Name:: TYR
Uniprot ID:: P14679
Molecular weight:: 60392.69

Reactions

Tyramine + Oxygen + NADH + Hydrogen Ion → Dopamine + NAD + Water	details

Enzyme Details

10. Aldose reductase

General function:: Involved in oxidoreductase activity
Specific function:: Catalyzes the NADPH-dependent reduction of a wide variety of carbonyl-containing compounds to their corresponding alcohols with a broad range of catalytic efficiencies.
Gene Name:: AKR1B1
Uniprot ID:: P15121
Molecular weight:: 35853.125

Reactions

Glycerol + NAD → Glyceraldehyde + NADH + Hydrogen Ion	details
beta-D-Galactose + NADH + Hydrogen Ion → Galactitol + NAD	details
L-Arabitol + NAD → L-Arabinose + NADH + Hydrogen Ion	details
Lactaldehyde + NAD → Pyruvaldehyde + NADH + Hydrogen Ion	details

Only showing the first 10 proteins. There are 261 proteins in total.

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Showing metabocard for NAD (HMDB0000902)

MOL for HMDB0000902 (NAD)

3D MOL for HMDB0000902 (NAD)

3D SDF for HMDB0000902 (NAD)

3D-SDF for HMDB0000902 (NAD)

PDB for HMDB0000902 (NAD)

3D PDB for HMDB0000902 (NAD)

SMILES for HMDB0000902 (NAD)

INCHI for HMDB0000902 (NAD)

Structure for HMDB0000902 (NAD)

3D Structure for HMDB0000902 (NAD)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

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