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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-10-30 10:32:48 UTC

Update Date

2022-03-07 03:17:34 UTC

HMDB ID

HMDB0059644

Secondary Accession Numbers

HMDB59644

Metabolite Identification

Common Name

NADHX

Description

NADHX, also known as monohydroxytetrahydronicotinamide adenine dinucleotide, belongs to the class of organic compounds known as purine nucleotide sugars. These are purine nucleotides bound to a saccharide derivative through the terminal phosphate group. NADHX is a very strong basic compound (based on its pKa). NADHX exists in all living organisms, ranging from bacteria to humans. Outside of the human body, NADHX has been detected, but not quantified in, several different foods, such as pineapples, fireweeds, silver lindens, mentha (mint), and broad beans. This could make NADHX a potential biomarker for the consumption of these foods. NADHX is a substrate for ATP-dependent NAD(P)H-hydrate dehydratase.

Structure

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

  Mrv1652306222023412D          

 54 58  0  0  1  0            999 V2000
   -9.3338   -1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7817   -2.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2719   -1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8316   -1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0788   -1.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5853   -1.6065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9748   -2.4231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7568   -0.7995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5773   -0.7133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6309   -0.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9129   -1.4670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4378   -0.7554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7198   -1.6385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4227   -3.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2048   -0.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9898    0.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3759    0.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0749   -1.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7461   -2.5464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743   -0.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045   -2.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642   -1.4572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220   -1.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2998   -2.0190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568   -2.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -1.7927    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894   -1.6433    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9442   -1.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -1.8239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2297   -3.2078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0525   -0.0293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986   -1.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4012   -0.7565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432    0.1385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1264   -2.2639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004    0.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  8  1  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  1  1  0  0  0
 10  5  1  1  0  0  0
 11  2  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 12  2  0  0  0  0
 18  8  1  0  0  0  0
 19 12  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  2  0  0  0  0
 24  6  2  0  0  0  0
 24 17  1  0  0  0  0
 25  6  1  0  0  0  0
 25 19  2  0  0  0  0
 26  7  2  0  0  0  0
 26 12  1  0  0  0  0
 27  3  1  0  0  0  0
 27 11  1  0  0  0  0
 20 27  1  1  0  0  0
 28  7  1  0  0  0  0
 28 19  1  0  0  0  0
 21 28  1  1  0  0  0
 11 29  1  1  0  0  0
 13 30  1  6  0  0  0
 14 31  1  6  0  0  0
 15 32  1  6  0  0  0
 16 33  1  6  0  0  0
 34 18  1  0  0  0  0
 39  4  1  0  0  0  0
 40  5  1  0  0  0  0
 41  9  1  0  0  0  0
 41 20  1  0  0  0  0
 42 10  1  0  0  0  0
 42 21  1  0  0  0  0
 44 35  1  0  0  0  0
 44 36  2  0  0  0  0
 44 39  1  0  0  0  0
 44 43  1  0  0  0  0
 45 37  1  0  0  0  0
 45 38  2  0  0  0  0
 45 40  1  0  0  0  0
 45 43  1  0  0  0  0
  9 46  1  6  0  0  0
 10 47  1  6  0  0  0
 11 48  1  6  0  0  0
 13 49  1  1  0  0  0
 14 50  1  1  0  0  0
 15 51  1  1  0  0  0
 16 52  1  1  0  0  0
 20 53  1  6  0  0  0
 21 54  1  6  0  0  0
M  END

HMDB0059644
     RDKit          3D
NADHX
 76 80  0  0  0  0  0  0  0  0999 V2000
   -9.0841    3.1057    2.2670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8790    2.4945    1.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7896    2.9784    2.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9024    1.3124    1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7446    0.7372    0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7059   -0.4279   -0.1462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5409   -0.7981   -0.9266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4091   -0.9835   -0.1708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250   -0.6000   -0.9630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0868   -0.3921   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7784   -1.5683    0.5155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4212   -1.4808    1.4849 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.8335   -0.9388    2.8325 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3011   -2.9987    1.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.4207    0.8541 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379   -0.4813    1.7801 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.1953    0.7650    2.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659   -1.8360    2.8060 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5332   -0.6071    0.8691 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3416   -1.3815   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6136   -1.4806   -1.0715 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0906   -0.2630   -1.5037 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4544   -0.3141   -1.5667 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9886    0.7556   -0.7275 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3178    1.6078    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1568    2.4500    0.6797 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4062    2.1601    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6599    2.6612    0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8155    3.7454    1.4643 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7503    2.1258   -0.0068 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6483    1.0838   -0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4178    0.6198   -1.1213 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2958    1.1003   -0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9388   -1.6172   -1.0310 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1744   -2.4831   -2.1088 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -2.1326   -0.2812 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6506   -3.5213   -0.3295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8412    0.7124   -1.5405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1089    1.1185   -2.6424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2654    0.3317   -1.8962 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2283   -0.1368   -3.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9235   -1.2500   -0.1563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0637   -1.9707    1.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0991   -0.3349   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2066    0.7534    0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9617    2.5776    2.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1873    4.1610    2.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7821    1.1631    0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8143   -1.6953   -1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1733   -1.2834   -1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2542    0.4071    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690   -0.0977   -0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055   -3.5320    0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8641   -1.5696    3.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243   -0.9962   -0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0526   -2.4124    0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4134   -2.0971   -1.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7982   -0.1585   -2.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2505    1.6173    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4725    4.7020    1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2695    3.6548    2.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5154    0.6504   -1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8298   -1.5294   -0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6097   -2.2560   -2.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7583   -1.7512    0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1576   -3.8292   -1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8229    1.5260   -0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679    1.9922   -2.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9777    1.1542   -1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2504    0.6397   -3.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9034   -1.9727   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1865   -2.3016    1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0188   -0.9804   -0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1234    0.0143   -1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8405    1.5678    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7770    0.4353    1.5246 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 23 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
  9 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
  6 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45  4  1  0
 40  7  1  0
 36 21  1  0
 33 24  1  0
 33 27  1  0
  1 46  1  0
  1 47  1  0
  5 48  1  0
  7 49  1  6
  9 50  1  6
 10 51  1  0
 10 52  1  0
 14 53  1  0
 18 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  6
 23 58  1  6
 25 59  1  0
 29 60  1  0
 29 61  1  0
 31 62  1  0
 34 63  1  1
 35 64  1  0
 36 65  1  1
 37 66  1  0
 38 67  1  1
 39 68  1  0
 40 69  1  6
 41 70  1  0
 42 71  1  6
 43 72  1  0
 44 73  1  0
 44 74  1  0
 45 75  1  0
 45 76  1  0
M  END

  Mrv1652306222023412D          

 54 58  0  0  1  0            999 V2000
   -9.3338   -1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7817   -2.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2719   -1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8316   -1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0788   -1.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5853   -1.6065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9748   -2.4231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7568   -0.7995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5773   -0.7133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.7432    0.1385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1264   -2.2639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004    0.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  8  1  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  1  1  0  0  0
 10  5  1  1  0  0  0
 11  2  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
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 28 19  1  0  0  0  0
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 11 29  1  1  0  0  0
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 16 33  1  6  0  0  0
 34 18  1  0  0  0  0
 39  4  1  0  0  0  0
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 42 10  1  0  0  0  0
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 45 37  1  0  0  0  0
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 45 40  1  0  0  0  0
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  9 46  1  6  0  0  0
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 11 48  1  6  0  0  0
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 15 51  1  1  0  0  0
 16 52  1  1  0  0  0
 20 53  1  6  0  0  0
 21 54  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0059644

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(COP(O)(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])(N3C=C(CC[C@]3([H])O)C(O)=N)[C@]([H])(O)[C@]2([H])O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C21H31N7O15P2/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(33)14(31)10(42-21)5-40-45(37,38)43-44(35,36)39-4-9-13(30)15(32)20(41-9)27-3-8(18(23)34)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-33H,1-2,4-5H2,(H2,23,34)(H,35,36)(H,37,38)(H2,22,24,25)/t9-,10-,11+,13-,14-,15-,16-,20-,21-/m1/s1

> <INCHI_KEY>
IDBZKGQRLBFUFQ-VPHRTNKSSA-N

> <FORMULA>
C21H31N7O15P2

> <MOLECULAR_WEIGHT>
683.4563

> <EXACT_MASS>
683.135336381

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
58.68486602768337

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4R,5R)-5-[(2S)-5-carbamoyl-2-hydroxy-1,2,3,4-tetrahydropyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid

> <ALOGPS_LOGP>
-1.87

> <JCHEM_LOGP>
-6.460440654656475

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1873688391710955

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.85364091897691

> <JCHEM_PKA_STRONGEST_BASIC>
4.00903396099367

> <JCHEM_POLAR_SURFACE_AREA>
337.8499999999999

> <JCHEM_REFRACTIVITY>
144.0469

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-nadhx

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0059644
     RDKit          3D
NADHX
 76 80  0  0  0  0  0  0  0  0999 V2000
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 45 76  1  0
M  END

HEADER    PROTEIN                                 22-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-20         0                                  
HETATM    1  C   UNK     0     -17.423  -3.699   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -16.393  -4.843   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -15.441  -1.914   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.019  -3.625   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.061  -2.789   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -16.947  -2.234   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.426  -2.999   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.185  -1.884   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -14.886  -4.523   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.746  -1.492   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.650  -2.359   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.278  -1.331   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.555  -1.114   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -17.978  -1.090   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -12.904  -2.738   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       4.924   5.923   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0     -19.484  -1.410   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       6.258   3.613   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       4.924   1.303   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0     -14.410  -3.059   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   29  O   UNK     0     -13.856  -5.668   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -9.716  -0.348   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.126  -3.824   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -13.048   0.002   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.095  -1.114   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -17.502   0.375   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -5.740  -1.939   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -6.993  -4.753   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -4.619  -1.822   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -2.808  -4.313   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -7.773  -2.720   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -2.468  -2.162   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -11.760  -3.769   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.185  -0.344   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -4.959  -3.973   0.000  0.00  0.00           O+0
HETATM   44  P   UNK     0      -6.366  -3.346   0.000  0.00  0.00           P+0
HETATM   45  P   UNK     0      -3.714  -3.067   0.000  0.00  0.00           P+0
HETATM   46  H   UNK     0      -9.229  -2.030   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.426  -3.405   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0     -15.362  -5.988   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0     -11.298  -0.055   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.171  -2.600   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0     -13.816  -1.412   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.254   0.259   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0     -13.303  -4.226   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.561   1.221   0.000  0.00  0.00           H+0
CONECT    1    2    8                                                       
CONECT    2    1   11                                                       
CONECT    3    8   27                                                       
CONECT    4    9   39                                                       
CONECT    5   10   40                                                       
CONECT    6   24   25                                                       
CONECT    7   26   28                                                       
CONECT    8    1    3   18                                                  
CONECT    9    4   13   41   46                                             
CONECT   10    5   14   42   47                                             
CONECT   11    2   27   29   48                                             
CONECT   12   17   19   26                                                  
CONECT   13    9   15   30   49                                             
CONECT   14   10   16   31   50                                             
CONECT   15   13   20   32   51                                             
CONECT   16   14   21   33   52                                             
CONECT   17   12   22   24                                                  
CONECT   18    8   23   34                                                  
CONECT   19   12   25   28                                                  
CONECT   20   15   27   41   53                                             
CONECT   21   16   28   42   54                                             
CONECT   22   17                                                            
CONECT   23   18                                                            
CONECT   24    6   17                                                       
CONECT   25    6   19                                                       
CONECT   26    7   12                                                       
CONECT   27    3   11   20                                                  
CONECT   28    7   19   21                                                  
CONECT   29   11                                                            
CONECT   30   13                                                            
CONECT   31   14                                                            
CONECT   32   15                                                            
CONECT   33   16                                                            
CONECT   34   18                                                            
CONECT   35   44                                                            
CONECT   36   44                                                            
CONECT   37   45                                                            
CONECT   38   45                                                            
CONECT   39    4   44                                                       
CONECT   40    5   45                                                       
CONECT   41    9   20                                                       
CONECT   42   10   21                                                       
CONECT   43   44   45                                                       
CONECT   44   35   36   39   43                                             
CONECT   45   37   38   40   43                                             
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

COMPND    HMDB0059644
HETATM    1  N1  UNL     1      -9.084   3.106   2.267  1.00  0.00           N  
HETATM    2  C1  UNL     1      -7.879   2.494   1.869  1.00  0.00           C  
HETATM    3  O1  UNL     1      -6.790   2.978   2.233  1.00  0.00           O  
HETATM    4  C2  UNL     1      -7.902   1.312   1.042  1.00  0.00           C  
HETATM    5  C3  UNL     1      -6.745   0.737   0.667  1.00  0.00           C  
HETATM    6  N2  UNL     1      -6.706  -0.428  -0.146  1.00  0.00           N  
HETATM    7  C4  UNL     1      -5.541  -0.798  -0.927  1.00  0.00           C  
HETATM    8  O2  UNL     1      -4.409  -0.983  -0.171  1.00  0.00           O  
HETATM    9  C5  UNL     1      -3.325  -0.600  -0.963  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.087  -0.392  -0.124  1.00  0.00           C  
HETATM   11  O3  UNL     1      -1.778  -1.568   0.516  1.00  0.00           O  
HETATM   12  P1  UNL     1      -0.421  -1.481   1.485  1.00  0.00           P  
HETATM   13  O4  UNL     1      -0.834  -0.939   2.832  1.00  0.00           O  
HETATM   14  O5  UNL     1       0.301  -2.999   1.709  1.00  0.00           O  
HETATM   15  O6  UNL     1       0.744  -0.421   0.854  1.00  0.00           O  
HETATM   16  P2  UNL     1       2.138  -0.481   1.780  1.00  0.00           P  
HETATM   17  O7  UNL     1       2.195   0.765   2.624  1.00  0.00           O  
HETATM   18  O8  UNL     1       2.066  -1.836   2.806  1.00  0.00           O  
HETATM   19  O9  UNL     1       3.533  -0.607   0.869  1.00  0.00           O  
HETATM   20  C7  UNL     1       3.342  -1.381  -0.266  1.00  0.00           C  
HETATM   21  C8  UNL     1       4.614  -1.481  -1.071  1.00  0.00           C  
HETATM   22  O10 UNL     1       5.091  -0.263  -1.504  1.00  0.00           O  
HETATM   23  C9  UNL     1       6.454  -0.314  -1.567  1.00  0.00           C  
HETATM   24  N3  UNL     1       6.989   0.756  -0.727  1.00  0.00           N  
HETATM   25  C10 UNL     1       6.318   1.608   0.067  1.00  0.00           C  
HETATM   26  N4  UNL     1       7.157   2.450   0.680  1.00  0.00           N  
HETATM   27  C11 UNL     1       8.406   2.160   0.292  1.00  0.00           C  
HETATM   28  C12 UNL     1       9.660   2.661   0.569  1.00  0.00           C  
HETATM   29  N5  UNL     1       9.815   3.745   1.464  1.00  0.00           N  
HETATM   30  N6  UNL     1      10.750   2.126  -0.007  1.00  0.00           N  
HETATM   31  C13 UNL     1      10.648   1.084  -0.872  1.00  0.00           C  
HETATM   32  N7  UNL     1       9.418   0.620  -1.121  1.00  0.00           N  
HETATM   33  C14 UNL     1       8.296   1.100  -0.588  1.00  0.00           C  
HETATM   34  C15 UNL     1       6.939  -1.617  -1.031  1.00  0.00           C  
HETATM   35  O11 UNL     1       7.174  -2.483  -2.109  1.00  0.00           O  
HETATM   36  C16 UNL     1       5.728  -2.133  -0.281  1.00  0.00           C  
HETATM   37  O12 UNL     1       5.651  -3.521  -0.330  1.00  0.00           O  
HETATM   38  C17 UNL     1      -3.841   0.712  -1.540  1.00  0.00           C  
HETATM   39  O13 UNL     1      -3.109   1.118  -2.642  1.00  0.00           O  
HETATM   40  C18 UNL     1      -5.265   0.332  -1.896  1.00  0.00           C  
HETATM   41  O14 UNL     1      -5.228  -0.137  -3.224  1.00  0.00           O  
HETATM   42  C19 UNL     1      -7.924  -1.250  -0.156  1.00  0.00           C  
HETATM   43  O15 UNL     1      -8.064  -1.971   1.010  1.00  0.00           O  
HETATM   44  C20 UNL     1      -9.099  -0.335  -0.395  1.00  0.00           C  
HETATM   45  C21 UNL     1      -9.207   0.753   0.620  1.00  0.00           C  
HETATM   46  H1  UNL     1      -9.962   2.578   2.521  1.00  0.00           H  
HETATM   47  H2  UNL     1      -9.187   4.161   2.339  1.00  0.00           H  
HETATM   48  H3  UNL     1      -5.782   1.163   0.988  1.00  0.00           H  
HETATM   49  H4  UNL     1      -5.814  -1.695  -1.525  1.00  0.00           H  
HETATM   50  H5  UNL     1      -3.173  -1.283  -1.797  1.00  0.00           H  
HETATM   51  H6  UNL     1      -2.254   0.407   0.615  1.00  0.00           H  
HETATM   52  H7  UNL     1      -1.269  -0.098  -0.837  1.00  0.00           H  
HETATM   53  H8  UNL     1       0.305  -3.532   0.876  1.00  0.00           H  
HETATM   54  H9  UNL     1       1.864  -1.570   3.723  1.00  0.00           H  
HETATM   55  H10 UNL     1       2.524  -0.996  -0.908  1.00  0.00           H  
HETATM   56  H11 UNL     1       3.053  -2.412   0.021  1.00  0.00           H  
HETATM   57  H12 UNL     1       4.413  -2.097  -1.974  1.00  0.00           H  
HETATM   58  H13 UNL     1       6.798  -0.159  -2.632  1.00  0.00           H  
HETATM   59  H14 UNL     1       5.250   1.617   0.198  1.00  0.00           H  
HETATM   60  H15 UNL     1       9.472   4.702   1.211  1.00  0.00           H  
HETATM   61  H16 UNL     1      10.270   3.655   2.404  1.00  0.00           H  
HETATM   62  H17 UNL     1      11.515   0.650  -1.337  1.00  0.00           H  
HETATM   63  H18 UNL     1       7.830  -1.529  -0.379  1.00  0.00           H  
HETATM   64  H19 UNL     1       6.610  -2.256  -2.887  1.00  0.00           H  
HETATM   65  H20 UNL     1       5.758  -1.751   0.758  1.00  0.00           H  
HETATM   66  H21 UNL     1       5.158  -3.829  -1.135  1.00  0.00           H  
HETATM   67  H22 UNL     1      -3.823   1.526  -0.785  1.00  0.00           H  
HETATM   68  H23 UNL     1      -2.668   1.992  -2.494  1.00  0.00           H  
HETATM   69  H24 UNL     1      -5.978   1.154  -1.787  1.00  0.00           H  
HETATM   70  H25 UNL     1      -5.250   0.640  -3.816  1.00  0.00           H  
HETATM   71  H26 UNL     1      -7.903  -1.973  -1.004  1.00  0.00           H  
HETATM   72  H27 UNL     1      -7.186  -2.302   1.307  1.00  0.00           H  
HETATM   73  H28 UNL     1     -10.019  -0.980  -0.280  1.00  0.00           H  
HETATM   74  H29 UNL     1      -9.123   0.014  -1.444  1.00  0.00           H  
HETATM   75  H30 UNL     1      -9.841   1.568   0.162  1.00  0.00           H  
HETATM   76  H31 UNL     1      -9.777   0.435   1.525  1.00  0.00           H  
CONECT    1    2   46   47
CONECT    2    3    3    4
CONECT    4    5    5   45
CONECT    5    6   48
CONECT    6    7   42
CONECT    7    8   40   49
CONECT    8    9
CONECT    9   10   38   50
CONECT   10   11   51   52
CONECT   11   12
CONECT   12   13   13   14   15
CONECT   14   53
CONECT   15   16
CONECT   16   17   17   18   19
CONECT   18   54
CONECT   19   20
CONECT   20   21   55   56
CONECT   21   22   36   57
CONECT   22   23
CONECT   23   24   34   58
CONECT   24   25   33
CONECT   25   26   26   59
CONECT   26   27
CONECT   27   28   28   33
CONECT   28   29   30
CONECT   29   60   61
CONECT   30   31   31
CONECT   31   32   62
CONECT   32   33   33
CONECT   34   35   36   63
CONECT   35   64
CONECT   36   37   65
CONECT   37   66
CONECT   38   39   40   67
CONECT   39   68
CONECT   40   41   69
CONECT   41   70
CONECT   42   43   44   71
CONECT   43   72
CONECT   44   45   73   74
CONECT   45   75   76
END

HMDB0059644
     RDKit          3D
NADHX
 76 80  0  0  0  0  0  0  0  0999 V2000
   -9.0841    3.1057    2.2670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8790    2.4945    1.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7896    2.9784    2.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9024    1.3124    1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7446    0.7372    0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7059   -0.4279   -0.1462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5409   -0.7981   -0.9266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4091   -0.9835   -0.1708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250   -0.6000   -0.9630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0868   -0.3921   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7784   -1.5683    0.5155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4212   -1.4808    1.4849 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.8335   -0.9388    2.8325 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3011   -2.9987    1.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.4207    0.8541 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379   -0.4813    1.7801 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.1953    0.7650    2.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659   -1.8360    2.8060 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5332   -0.6071    0.8691 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3416   -1.3815   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6136   -1.4806   -1.0715 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0906   -0.2630   -1.5037 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4544   -0.3141   -1.5667 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9886    0.7556   -0.7275 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3178    1.6078    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1568    2.4500    0.6797 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4062    2.1601    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6599    2.6612    0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8155    3.7454    1.4643 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7503    2.1258   -0.0068 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6483    1.0838   -0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4178    0.6198   -1.1213 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2958    1.1003   -0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9388   -1.6172   -1.0310 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1744   -2.4831   -2.1088 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -2.1326   -0.2812 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6506   -3.5213   -0.3295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8412    0.7124   -1.5405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1089    1.1185   -2.6424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2654    0.3317   -1.8962 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2283   -0.1368   -3.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9235   -1.2500   -0.1563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0637   -1.9707    1.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0991   -0.3349   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2066    0.7534    0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9617    2.5776    2.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1873    4.1610    2.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7821    1.1631    0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8143   -1.6953   -1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1733   -1.2834   -1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2542    0.4071    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690   -0.0977   -0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055   -3.5320    0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8641   -1.5696    3.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243   -0.9962   -0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0526   -2.4124    0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4134   -2.0971   -1.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7982   -0.1585   -2.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2505    1.6173    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4725    4.7020    1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2695    3.6548    2.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5154    0.6504   -1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8298   -1.5294   -0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6097   -2.2560   -2.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7583   -1.7512    0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1576   -3.8292   -1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8229    1.5260   -0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679    1.9922   -2.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9777    1.1542   -1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2504    0.6397   -3.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9034   -1.9727   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1865   -2.3016    1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0188   -0.9804   -0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1234    0.0143   -1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8405    1.5678    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7770    0.4353    1.5246 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 23 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
  9 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
  6 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45  4  1  0
 40  7  1  0
 36 21  1  0
 33 24  1  0
 33 27  1  0
  1 46  1  0
  1 47  1  0
  5 48  1  0
  7 49  1  6
  9 50  1  6
 10 51  1  0
 10 52  1  0
 14 53  1  0
 18 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  6
 23 58  1  6
 25 59  1  0
 29 60  1  0
 29 61  1  0
 31 62  1  0
 34 63  1  1
 35 64  1  0
 36 65  1  1
 37 66  1  0
 38 67  1  1
 39 68  1  0
 40 69  1  6
 41 70  1  0
 42 71  1  6
 43 72  1  0
 44 73  1  0
 44 74  1  0
 45 75  1  0
 45 76  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(6S)-6beta-Hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide	ChEBI
6beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide	ChEBI
BETA-6-HYDROXY-1,4,5,6-tetrhydronicotinamide adenine dinucleotide	ChEBI
(6S)-6b-Hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide	Generator
(6S)-6β-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide	Generator
6b-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide	Generator
6β-hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide	Generator
b-6-HYDROXY-1,4,5,6-tetrhydronicotinamide adenine dinucleotide	Generator
β-6-hydroxy-1,4,5,6-tetrhydronicotinamide adenine dinucleotide	Generator
(S)-NADH-hydrate	KEGG
(S)-NADHX	KEGG
(6S)-6-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide	KEGG
(S)-NADH-hydric acid	Generator
(6S)-6b-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide	Generator
(6S)-6Β-hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide	Generator
(6S)-6-b-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide	Generator
(6S)-6-Β-hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide	Generator
Monohydroxytetrahydronicotinamide adenine dinucleotide	HMDB
NADHX	HMDB

Chemical Formula

C₂₁H₃₁N₇O₁₅P₂

Average Molecular Weight

683.4563

Monoisotopic Molecular Weight

683.135336381

IUPAC Name

[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4R,5R)-5-[(2S)-5-carbamoyl-2-hydroxy-1,2,3,4-tetrahydropyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid

Traditional Name

(S)-nadhx

CAS Registry Number

116561-22-9

SMILES

NC(=O)C1=CN([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N3C=NC4=C(N)N=CN=C34)[C@@H](O)[C@H]2O)[C@@H](O)CC1

InChI Identifier

InChI=1S/C21H31N7O15P2/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(33)14(31)10(42-21)5-40-45(37,38)43-44(35,36)39-4-9-13(30)15(32)20(41-9)27-3-8(18(23)34)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-33H,1-2,4-5H2,(H2,23,34)(H,35,36)(H,37,38)(H2,22,24,25)/t9-,10-,11+,13-,14-,15-,16-,20-,21-/m1/s1

InChI Key

IDBZKGQRLBFUFQ-VPHRTNKSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine nucleotide sugars. These are purine nucleotides bound to a saccharide derivative through the terminal phosphate group.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine nucleotide sugars

Direct Parent

Purine nucleotide sugars

Alternative Parents

Substituents

Purine nucleotide sugar
Purine ribonucleoside diphosphate
Purine ribonucleoside monophosphate
Nicotinamide-nucleotide
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Imidazopyrimidine
Purine
Aminopyrimidine
Monoalkyl phosphate
Tetrahydropyridine
Imidolactam
Alkyl phosphate
Hydropyridine
Pyrimidine
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Azole
Vinylogous amide
Tetrahydrofuran
Imidazole
Heteroaromatic compound
Primary carboxylic acid amide
Carboxamide group
Secondary alcohol
Amino acid or derivatives
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Azacycle
Alkanolamine
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Alcohol
Primary amine
Amine
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

hemiaminal (CHEBI:44236 )
tetrahydronicotinamide adenine dinucleotide (CHEBI:44236 )

Ontology

Not Available

Exogenous (HMDB: HMDB0059644)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.26 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-6.5	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	1.85	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	337.85 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	144.05 m³·mol⁻¹	ChemAxon
Polarizability	58.68 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-2H]-	251.337	30932474
DeepCCS	[M+Na]+	226.052	30932474
AllCCS	[M+H]+	233.8	32859911
AllCCS	[M+H-H2O]+	233.2	32859911
AllCCS	[M+NH4]+	234.2	32859911
AllCCS	[M+Na]+	234.4	32859911
AllCCS	[M-H]-	226.5	32859911
AllCCS	[M+Na-2H]-	228.3	32859911
AllCCS	[M+HCOO]-	230.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
NADHX	NC(=O)C1=CN([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N3C=NC4=C(N)N=CN=C34)[C@@H](O)[C@H]2O)[C@@H](O)CC1	5077.2	Standard polar	33892256
NADHX	NC(=O)C1=CN([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N3C=NC4=C(N)N=CN=C34)[C@@H](O)[C@H]2O)[C@@H](O)CC1	3717.7	Standard non polar	33892256
NADHX	NC(=O)C1=CN([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N3C=NC4=C(N)N=CN=C34)[C@@H](O)[C@H]2O)[C@@H](O)CC1	6046.0	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 - NADHX GC-MS (Non-derivatized) - 70eV, Positive	splash10-017m-1211913000-25814eadfd52e71a50a2	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - NADHX GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - NADHX GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - NADHX GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - NADHX GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - NADHX GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - NADHX GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - NADHX GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - NADHX GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - NADHX GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - NADHX GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - NADHX GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - NADHX GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - NADHX GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - NADHX GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - NADHX GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - NADHX GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - NADHX GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - NADHX GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - NADHX GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - NADHX GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - NADHX GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - NADHX GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - NADHX GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - NADHX GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - NADHX 10V, Positive-QTOF	splash10-000i-0920104000-1528abc2c0a942f49031	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - NADHX 20V, Positive-QTOF	splash10-000i-0900000000-d2229364feb237809db1	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - NADHX 40V, Positive-QTOF	splash10-000i-1900000000-c059fcd5287ebb902662	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - NADHX 10V, Negative-QTOF	splash10-001i-0900316000-b56bcca46a39880ba531	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - NADHX 20V, Negative-QTOF	splash10-001i-1900100000-fd7ebe873ef8a790e710	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - NADHX 40V, Negative-QTOF	splash10-0a7l-3900000000-e65fb28b52244d9bf64b	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - NADHX 10V, Positive-QTOF	splash10-00lu-0700009000-84c79a506933cd12dcfe	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - NADHX 20V, Positive-QTOF	splash10-00lr-0613159000-d52e45cdb114fde72b48	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - NADHX 40V, Positive-QTOF	splash10-000i-0922100000-1592b6a3cfff1659a174	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - NADHX 10V, Negative-QTOF	splash10-03e9-0000009000-4a10771d72bd52ae30c5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - NADHX 20V, Negative-QTOF	splash10-057i-6000069000-2683c91f3d01d3ae1e5c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - NADHX 40V, Negative-QTOF	splash10-0bvi-6915704000-3bb96fcd514c7f9b7fa8	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030173

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C04856

BioCyc ID

CPD-653

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440516

PDB ID

NAX

ChEBI ID

44236

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for NADHX (HMDB0059644)

MOL for HMDB0059644 (NADHX)

3D MOL for HMDB0059644 (NADHX)

3D SDF for HMDB0059644 (NADHX)

3D-SDF for HMDB0059644 (NADHX)

PDB for HMDB0059644 (NADHX)

3D PDB for HMDB0059644 (NADHX)

SMILES for HMDB0059644 (NADHX)

INCHI for HMDB0059644 (NADHX)

Structure for HMDB0059644 (NADHX)

3D Structure for HMDB0059644 (NADHX)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra