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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:02:54 UTC

Update Date

2022-11-23 22:29:17 UTC

HMDB ID

HMDB0255413

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Naadph

Description

NAADPH 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. Based on a literature review very few articles have been published on NAADPH. This compound has been identified in human blood as reported by (PMID: 31557052 ). Naadph is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Naadph is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112117032D          

 48 52  0  0  0  0            999 V2000
   -7.3534   -4.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7659   -3.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3534   -3.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5284   -3.0924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1159   -3.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5284   -4.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1159   -5.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5284   -5.9503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2909   -5.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1159   -2.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4515   -1.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8384   -1.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1239   -1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2954   -2.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3702   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2840   -0.3287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5303    0.0069    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1948   -0.7468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8659    0.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7767    0.3425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6904    1.1629    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8699    1.0767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5109    1.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042    1.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3240    2.1360    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7365    2.8505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0384    1.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6095    2.5485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9246   -0.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2585   -1.4527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 31 35  1  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
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 28 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 27 46  1  0  0  0  0
 12 47  1  0  0  0  0
 11 48  1  0  0  0  0
M  END

HMDB0255413
     RDKit          3D
NAADPH
 77 81  0  0  0  0  0  0  0  0999 V2000
   10.0990    3.2286   -1.6283 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2515    2.0934   -1.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5422    0.9715   -2.2331 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7613   -0.1215   -2.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6528   -0.0989   -1.4342 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2871    0.9640   -0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1065    2.0973   -0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5162    2.9997   -0.0025 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4013    2.4883    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2480    1.2282    0.0781 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1915    0.2788    0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1436    0.8867    1.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5248    0.0151    1.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0858   -0.2290    1.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133   -0.7613    0.2597 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3052   -1.0334   -0.1277 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.2556   -2.3717   -0.8739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6057   -1.2453    1.2741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269    0.1188   -1.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812    1.2646   -0.4243 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9708    2.6125   -1.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0872    1.3942    1.2238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9115    0.9381   -0.8116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2422   -0.2625   -0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6594   -0.6827   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5081    0.2774    0.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5156    0.5070   -0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7663    0.0568   -0.2995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9592   -1.3088    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1055   -1.7084    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2227   -0.8008    0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9281    0.6000    0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9367    1.6521    0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0366    1.3156    1.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6659    2.9446    0.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7872    0.9981   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2038   -0.1296   -2.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1176    0.8123   -3.2281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8973   -0.8084   -1.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671   -0.2510   -2.6951 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338   -1.2625    1.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934   -2.2011    0.9925 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6804   -0.7415    1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3712   -1.7843    0.8155 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8644   -1.9018    1.6240 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.7410   -2.7975    2.8401 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4162   -0.3895    2.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9697   -2.6191    0.5708 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5910    3.4110   -2.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2649    3.8897   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0086   -1.0343   -2.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6785    2.9481    1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8137   -0.2205   -0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940    0.4524    2.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5701    0.7538    1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6548   -0.8561    2.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3509   -0.6760    2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6702    2.2636    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1153   -0.1528    0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5607   -1.0341   -0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7986   -1.6688    0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5473    1.6165   -1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1615   -2.0563   -0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1901   -2.7950    0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1064   -1.1879    0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4317   -0.8556    1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3397    3.6531    0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6020    2.0497   -0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9922   -0.8739   -2.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0361    0.2606   -4.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9945   -1.8970   -2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6869   -0.7602   -3.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4894   -1.6423    2.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4569   -2.2812    0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2332   -0.2331    2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3975   -0.2872    2.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8779   -2.2729    0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 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  2  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 32 36  2  0
 27 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 13 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 45 48  1  0
  7  2  1  0
 43 11  1  0
 10  6  1  0
 39 25  1  0
 36 28  1  0
  1 49  1  0
  1 50  1  0
  4 51  1  0
  9 52  1  0
 11 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 18 57  1  0
 22 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 27 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  0
 31 66  1  0
 35 67  1  0
 36 68  1  0
 37 69  1  0
 38 70  1  0
 39 71  1  0
 40 72  1  0
 41 73  1  0
 42 74  1  0
 43 75  1  0
 47 76  1  0
 48 77  1  0
M  END


  Mrv1652309112117032D          

 48 52  0  0  0  0            999 V2000
   -7.3534   -4.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7659   -3.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3534   -3.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5284   -3.0924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1159   -3.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5284   -4.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1159   -5.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5284   -5.9503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2909   -5.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1159   -2.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4515   -1.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8384   -1.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1239   -1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2954   -2.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3702   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2840   -0.3287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5303    0.0069    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1948   -0.7468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8659    0.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7767    0.3425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6904    1.1629    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8699    1.0767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5109    1.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042    1.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3240    2.1360    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7365    2.8505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0384    1.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6095    2.5485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9246   -0.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2585   -1.4527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 31 35  1  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
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 28 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 27 46  1  0  0  0  0
 12 47  1  0  0  0  0
 11 48  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255413

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC=NC2=C1N=CN2C1OC(COP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=CCC(=C2)C(O)=O)C(O)C1OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H29N6O18P3/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(44-46(33,34)35)14(29)11(43-20)6-41-48(38,39)45-47(36,37)40-5-10-13(28)15(30)19(42-10)26-3-1-2-9(4-26)21(31)32/h1,3-4,7-8,10-11,13-16,19-20,28-30H,2,5-6H2,(H,31,32)(H,36,37)(H,38,39)(H2,22,23,24)(H2,33,34,35)

> <INCHI_KEY>
XIOOWIZIIAKBFO-UHFFFAOYSA-N

> <FORMULA>
C21H29N6O18P3

> <MOLECULAR_WEIGHT>
746.408

> <EXACT_MASS>
746.075119112

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
63.27086846938862

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{5-[({[({[5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl}-1,4-dihydropyridine-3-carboxylic acid

> <ALOGPS_LOGP>
-1.14

> <JCHEM_LOGP>
-5.569554017881514

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.8788843919405482

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6556796856158686

> <JCHEM_PKA_STRONGEST_BASIC>
3.8442062782114053

> <JCHEM_POLAR_SURFACE_AREA>
358.36000000000007

> <JCHEM_REFRACTIVITY>
152.05040000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(5-{[({[5-(6-aminopurin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl)-4H-pyridine-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255413
     RDKit          3D
NAADPH
 77 81  0  0  0  0  0  0  0  0999 V2000
   10.0990    3.2286   -1.6283 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2515    2.0934   -1.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5422    0.9715   -2.2331 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7613   -0.1215   -2.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6528   -0.0989   -1.4342 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2871    0.9640   -0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1065    2.0973   -0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5162    2.9997   -0.0025 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9592   -1.3088    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1055   -1.7084    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2227   -0.8008    0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7872    0.9981   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2038   -0.1296   -2.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8934   -2.2011    0.9925 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5910    3.4110   -2.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2649    3.8897   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8137   -0.2205   -0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940    0.4524    2.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 49  1  0
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 47 76  1  0
 48 77  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0     -13.726  -8.440   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.496  -7.106   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.726  -5.772   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0     -12.186  -5.772   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0     -11.416  -7.106   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.186  -8.440   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.416  -9.773   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0     -12.186 -11.107   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -9.876  -9.773   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0     -11.416  -4.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.043  -3.032   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.898  -2.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.565  -2.771   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -9.885  -4.278   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -8.158  -2.145   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -7.997  -0.613   0.000  0.00  0.00           O+0
HETATM   17  P   UNK     0      -6.590   0.013   0.000  0.00  0.00           P+0
HETATM   18  O   UNK     0      -5.964  -1.394   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -7.216   1.420   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -5.183   0.639   0.000  0.00  0.00           O+0
HETATM   21  P   UNK     0      -5.022   2.171   0.000  0.00  0.00           P+0
HETATM   22  O   UNK     0      -3.491   2.010   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -6.554   2.332   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.861   3.702   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.454   4.329   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.208   3.424   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.744   3.899   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.161   2.654   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.208   1.884   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       2.530  -4.383   0.000  0.00  0.00           N+0
HETATM   41  O   UNK     0       1.701   2.654   0.000  0.00  0.00           O+0
HETATM   42  P   UNK     0       2.471   3.987   0.000  0.00  0.00           P+0
HETATM   43  O   UNK     0       3.241   5.321   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       3.805   3.217   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       1.138   4.757   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -0.268   5.364   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -11.059  -0.470   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -13.549  -2.712   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    4   11   14                                                  
CONECT   11   10   12   48                                                  
CONECT   12   11   13   47                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   10                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28   46                                                  
CONECT   28   27   29   41                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   26                                                       
CONECT   31   29   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   31   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34   40                                                  
CONECT   40   39                                                            
CONECT   41   28   42                                                       
CONECT   42   41   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42                                                            
CONECT   46   27                                                            
CONECT   47   12                                                            
CONECT   48   11                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

COMPND    HMDB0255413
HETATM    1  N1  UNL     1      10.099   3.229  -1.628  1.00  0.00           N  
HETATM    2  C1  UNL     1       9.252   2.093  -1.554  1.00  0.00           C  
HETATM    3  N2  UNL     1       9.542   0.971  -2.233  1.00  0.00           N  
HETATM    4  C2  UNL     1       8.761  -0.122  -2.184  1.00  0.00           C  
HETATM    5  N3  UNL     1       7.653  -0.099  -1.434  1.00  0.00           N  
HETATM    6  C3  UNL     1       7.287   0.964  -0.730  1.00  0.00           C  
HETATM    7  C4  UNL     1       8.107   2.097  -0.787  1.00  0.00           C  
HETATM    8  N4  UNL     1       7.516   3.000  -0.003  1.00  0.00           N  
HETATM    9  C5  UNL     1       6.401   2.488   0.521  1.00  0.00           C  
HETATM   10  N5  UNL     1       6.248   1.228   0.078  1.00  0.00           N  
HETATM   11  C6  UNL     1       5.192   0.279   0.373  1.00  0.00           C  
HETATM   12  O1  UNL     1       4.144   0.887   1.009  1.00  0.00           O  
HETATM   13  C7  UNL     1       3.525   0.015   1.864  1.00  0.00           C  
HETATM   14  C8  UNL     1       2.086  -0.229   1.517  1.00  0.00           C  
HETATM   15  O2  UNL     1       1.913  -0.761   0.260  1.00  0.00           O  
HETATM   16  P1  UNL     1       0.305  -1.033  -0.128  1.00  0.00           P  
HETATM   17  O3  UNL     1       0.256  -2.372  -0.874  1.00  0.00           O  
HETATM   18  O4  UNL     1      -0.606  -1.245   1.274  1.00  0.00           O  
HETATM   19  O5  UNL     1      -0.327   0.119  -1.155  1.00  0.00           O  
HETATM   20  P2  UNL     1      -1.281   1.265  -0.424  1.00  0.00           P  
HETATM   21  O6  UNL     1      -0.971   2.613  -1.074  1.00  0.00           O  
HETATM   22  O7  UNL     1      -1.087   1.394   1.224  1.00  0.00           O  
HETATM   23  O8  UNL     1      -2.911   0.938  -0.812  1.00  0.00           O  
HETATM   24  C9  UNL     1      -3.242  -0.262  -0.224  1.00  0.00           C  
HETATM   25  C10 UNL     1      -4.659  -0.683  -0.479  1.00  0.00           C  
HETATM   26  O9  UNL     1      -5.508   0.277   0.023  1.00  0.00           O  
HETATM   27  C11 UNL     1      -6.516   0.507  -0.869  1.00  0.00           C  
HETATM   28  N6  UNL     1      -7.766   0.057  -0.299  1.00  0.00           N  
HETATM   29  C12 UNL     1      -7.959  -1.309   0.001  1.00  0.00           C  
HETATM   30  C13 UNL     1      -9.106  -1.708   0.521  1.00  0.00           C  
HETATM   31  C14 UNL     1     -10.223  -0.801   0.815  1.00  0.00           C  
HETATM   32  C15 UNL     1      -9.928   0.600   0.469  1.00  0.00           C  
HETATM   33  C16 UNL     1     -10.937   1.652   0.697  1.00  0.00           C  
HETATM   34  O10 UNL     1     -12.037   1.316   1.189  1.00  0.00           O  
HETATM   35  O11 UNL     1     -10.666   2.945   0.378  1.00  0.00           O  
HETATM   36  C17 UNL     1      -8.787   0.998  -0.049  1.00  0.00           C  
HETATM   37  C18 UNL     1      -6.204  -0.130  -2.179  1.00  0.00           C  
HETATM   38  O12 UNL     1      -6.118   0.812  -3.228  1.00  0.00           O  
HETATM   39  C19 UNL     1      -4.897  -0.808  -1.942  1.00  0.00           C  
HETATM   40  O13 UNL     1      -3.867  -0.251  -2.695  1.00  0.00           O  
HETATM   41  C20 UNL     1       4.334  -1.262   1.904  1.00  0.00           C  
HETATM   42  O14 UNL     1       3.893  -2.201   0.992  1.00  0.00           O  
HETATM   43  C21 UNL     1       5.680  -0.742   1.379  1.00  0.00           C  
HETATM   44  O15 UNL     1       6.371  -1.784   0.816  1.00  0.00           O  
HETATM   45  P3  UNL     1       7.864  -1.902   1.624  1.00  0.00           P  
HETATM   46  O16 UNL     1       7.741  -2.798   2.840  1.00  0.00           O  
HETATM   47  O17 UNL     1       8.416  -0.390   2.130  1.00  0.00           O  
HETATM   48  O18 UNL     1       8.970  -2.619   0.571  1.00  0.00           O  
HETATM   49  H1  UNL     1      10.591   3.411  -2.539  1.00  0.00           H  
HETATM   50  H2  UNL     1      10.265   3.890  -0.845  1.00  0.00           H  
HETATM   51  H3  UNL     1       9.009  -1.034  -2.744  1.00  0.00           H  
HETATM   52  H4  UNL     1       5.678   2.948   1.202  1.00  0.00           H  
HETATM   53  H5  UNL     1       4.814  -0.220  -0.536  1.00  0.00           H  
HETATM   54  H6  UNL     1       3.594   0.452   2.891  1.00  0.00           H  
HETATM   55  H7  UNL     1       1.570   0.754   1.544  1.00  0.00           H  
HETATM   56  H8  UNL     1       1.655  -0.856   2.324  1.00  0.00           H  
HETATM   57  H9  UNL     1      -0.351  -0.676   2.016  1.00  0.00           H  
HETATM   58  H10 UNL     1      -0.670   2.264   1.503  1.00  0.00           H  
HETATM   59  H11 UNL     1      -3.115  -0.153   0.875  1.00  0.00           H  
HETATM   60  H12 UNL     1      -2.561  -1.034  -0.648  1.00  0.00           H  
HETATM   61  H13 UNL     1      -4.799  -1.669   0.044  1.00  0.00           H  
HETATM   62  H14 UNL     1      -6.547   1.616  -1.047  1.00  0.00           H  
HETATM   63  H15 UNL     1      -7.161  -2.056  -0.193  1.00  0.00           H  
HETATM   64  H16 UNL     1      -9.190  -2.795   0.732  1.00  0.00           H  
HETATM   65  H17 UNL     1     -11.106  -1.188   0.242  1.00  0.00           H  
HETATM   66  H18 UNL     1     -10.432  -0.856   1.917  1.00  0.00           H  
HETATM   67  H19 UNL     1     -11.340   3.653   0.110  1.00  0.00           H  
HETATM   68  H20 UNL     1      -8.602   2.050  -0.294  1.00  0.00           H  
HETATM   69  H21 UNL     1      -6.992  -0.874  -2.412  1.00  0.00           H  
HETATM   70  H22 UNL     1      -6.036   0.261  -4.067  1.00  0.00           H  
HETATM   71  H23 UNL     1      -4.995  -1.897  -2.200  1.00  0.00           H  
HETATM   72  H24 UNL     1      -3.687  -0.760  -3.525  1.00  0.00           H  
HETATM   73  H25 UNL     1       4.489  -1.642   2.915  1.00  0.00           H  
HETATM   74  H26 UNL     1       4.457  -2.281   0.187  1.00  0.00           H  
HETATM   75  H27 UNL     1       6.233  -0.233   2.194  1.00  0.00           H  
HETATM   76  H28 UNL     1       9.397  -0.287   2.033  1.00  0.00           H  
HETATM   77  H29 UNL     1       9.878  -2.273   0.838  1.00  0.00           H  
CONECT    1    2   49   50
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5   51
CONECT    5    6
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   52
CONECT   10   11
CONECT   11   12   43   53
CONECT   12   13
CONECT   13   14   41   54
CONECT   14   15   55   56
CONECT   15   16
CONECT   16   17   17   18   19
CONECT   18   57
CONECT   19   20
CONECT   20   21   21   22   23
CONECT   22   58
CONECT   23   24
CONECT   24   25   59   60
CONECT   25   26   39   61
CONECT   26   27
CONECT   27   28   37   62
CONECT   28   29   36
CONECT   29   30   30   63
CONECT   30   31   64
CONECT   31   32   65   66
CONECT   32   33   36   36
CONECT   33   34   34   35
CONECT   35   67
CONECT   36   68
CONECT   37   38   39   69
CONECT   38   70
CONECT   39   40   71
CONECT   40   72
CONECT   41   42   43   73
CONECT   42   74
CONECT   43   44   75
CONECT   44   45
CONECT   45   46   46   47   48
CONECT   47   76
CONECT   48   77
END

HMDB0255413
     RDKit          3D
NAADPH
 77 81  0  0  0  0  0  0  0  0999 V2000
   10.0990    3.2286   -1.6283 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2515    2.0934   -1.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5422    0.9715   -2.2331 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7613   -0.1215   -2.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6528   -0.0989   -1.4342 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2871    0.9640   -0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1065    2.0973   -0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5162    2.9997   -0.0025 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4013    2.4883    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2480    1.2282    0.0781 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1915    0.2788    0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1436    0.8867    1.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5248    0.0151    1.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0858   -0.2290    1.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133   -0.7613    0.2597 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3052   -1.0334   -0.1277 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.2556   -2.3717   -0.8739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6057   -1.2453    1.2741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269    0.1188   -1.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812    1.2646   -0.4243 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9708    2.6125   -1.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0872    1.3942    1.2238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9115    0.9381   -0.8116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2422   -0.2625   -0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6594   -0.6827   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5081    0.2774    0.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5156    0.5070   -0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7663    0.0568   -0.2995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9592   -1.3088    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1055   -1.7084    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2227   -0.8008    0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9281    0.6000    0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9367    1.6521    0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0366    1.3156    1.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6659    2.9446    0.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7872    0.9981   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2038   -0.1296   -2.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1176    0.8123   -3.2281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8973   -0.8084   -1.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671   -0.2510   -2.6951 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338   -1.2625    1.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934   -2.2011    0.9925 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6804   -0.7415    1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3712   -1.7843    0.8155 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8644   -1.9018    1.6240 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.7410   -2.7975    2.8401 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4162   -0.3895    2.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9697   -2.6191    0.5708 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5910    3.4110   -2.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2649    3.8897   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0086   -1.0343   -2.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6785    2.9481    1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8137   -0.2205   -0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940    0.4524    2.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5701    0.7538    1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6548   -0.8561    2.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3509   -0.6760    2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6702    2.2636    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1153   -0.1528    0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5607   -1.0341   -0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7986   -1.6688    0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5473    1.6165   -1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1615   -2.0563   -0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1901   -2.7950    0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1064   -1.1879    0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4317   -0.8556    1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3397    3.6531    0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6020    2.0497   -0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9922   -0.8739   -2.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0361    0.2606   -4.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9945   -1.8970   -2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6869   -0.7602   -3.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4894   -1.6423    2.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4569   -2.2812    0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2332   -0.2331    2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3975   -0.2872    2.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8779   -2.2729    0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 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  2  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 32 36  2  0
 27 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 13 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 45 48  1  0
  7  2  1  0
 43 11  1  0
 10  6  1  0
 39 25  1  0
 36 28  1  0
  1 49  1  0
  1 50  1  0
  4 51  1  0
  9 52  1  0
 11 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 18 57  1  0
 22 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 27 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  0
 31 66  1  0
 35 67  1  0
 36 68  1  0
 37 69  1  0
 38 70  1  0
 39 71  1  0
 40 72  1  0
 41 73  1  0
 42 74  1  0
 43 75  1  0
 47 76  1  0
 48 77  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₉N₆O₁₈P₃

Average Molecular Weight

746.408

Monoisotopic Molecular Weight

746.075119112

IUPAC Name

1-{5-[({[({[5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl}-1,4-dihydropyridine-3-carboxylic acid

Traditional Name

1-(5-{[({[5-(6-aminopurin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl)-4H-pyridine-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

NC1=NC=NC2=C1N=CN2C1OC(COP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=CCC(=C2)C(O)=O)C(O)C1OP(O)(O)=O

InChI Identifier

InChI=1S/C21H29N6O18P3/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(44-46(33,34)35)14(29)11(43-20)6-41-48(38,39)45-47(36,37)40-5-10-13(28)15(30)19(42-10)26-3-1-2-9(4-26)21(31)32/h1,3-4,7-8,10-11,13-16,19-20,28-30H,2,5-6H2,(H,31,32)(H,36,37)(H,38,39)(H2,22,23,24)(H2,33,34,35)

InChI Key

XIOOWIZIIAKBFO-UHFFFAOYSA-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 2',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Dihydropyridinecarboxylic acid derivative
Imidazopyrimidine
Purine
Aminopyrimidine
Dihydropyridine
Monoalkyl phosphate
Imidolactam
Alkyl phosphate
Hydropyridine
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Azole
Vinylogous amide
Imidazole
Heteroaromatic compound
Tetrahydrofuran
Secondary alcohol
Amino acid or derivatives
Amino acid
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Enamine
Azacycle
Monocarboxylic acid or derivatives
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Primary amine
Alcohol
Amine
Organopnictogen compound
Organic oxide
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.1	ALOGPS
logP	-5.6	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.66	ChemAxon
pKa (Strongest Basic)	3.84	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	358.36 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	152.05 m³·mol⁻¹	ChemAxon
Polarizability	63.27 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]+	206.633	30932474
DeepCCS	[M-H]-	204.808	30932474
DeepCCS	[M-2H]-	238.047	30932474
DeepCCS	[M+Na]+	212.238	30932474
AllCCS	[M+H]+	238.2	32859911
AllCCS	[M+H-H2O]+	238.0	32859911
AllCCS	[M+NH4]+	238.4	32859911
AllCCS	[M+Na]+	238.5	32859911
AllCCS	[M-H]-	233.3	32859911
AllCCS	[M+Na-2H]-	235.7	32859911
AllCCS	[M+HCOO]-	238.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
NAADPH	NC1=NC=NC2=C1N=CN2C1OC(COP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=CCC(=C2)C(O)=O)C(O)C1OP(O)(O)=O	5838.7	Standard polar	33892256
NAADPH	NC1=NC=NC2=C1N=CN2C1OC(COP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=CCC(=C2)C(O)=O)C(O)C1OP(O)(O)=O	3757.7	Standard non polar	33892256
NAADPH	NC1=NC=NC2=C1N=CN2C1OC(COP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=CCC(=C2)C(O)=O)C(O)C1OP(O)(O)=O	6256.4	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 - Naadph GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naadph GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naadph GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naadph GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naadph GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naadph GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naadph GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naadph GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naadph GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naadph GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naadph GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naadph GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naadph GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naadph GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naadph GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naadph GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naadph GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naadph GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naadph GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naadph GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naadph GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naadph GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naadph GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naadph GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naadph GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Naadph (HMDB0255413)

MOL for HMDB0255413 (Naadph)

3D MOL for HMDB0255413 (Naadph)

3D SDF for HMDB0255413 (Naadph)

3D-SDF for HMDB0255413 (Naadph)

PDB for HMDB0255413 (Naadph)

3D PDB for HMDB0255413 (Naadph)

SMILES for HMDB0255413 (Naadph)

INCHI for HMDB0255413 (Naadph)

Structure for HMDB0255413 (Naadph)

3D Structure for HMDB0255413 (Naadph)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

NMR Spectra