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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:02:50 UTC

Update Date

2021-09-26 23:10:10 UTC

HMDB ID

HMDB0255412

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Nicotinate adenine dinucleotide phosphate

Description

Nicotinate adenine dinucleotide phosphate 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 a significant number of articles have been published on Nicotinate adenine dinucleotide phosphate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Nicotinate adenine dinucleotide phosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Nicotinate adenine dinucleotide phosphate 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
   -6.5284   -4.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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  3  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
   -6.1159   -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
   -3.8659    0.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1948   -0.7468    0.0000 O   0  5  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
   -3.5109    1.2492    0.0000 O   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
   -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
   -8.5909   -3.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0034   -4.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0034   -3.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 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
 23 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 25 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 24 43  1  0  0  0  0
  9 44  1  0  0  0  0
  8 45  1  0  0  0  0
  3 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
M  CHG  2   5   1  16  -1
M  END

HMDB0255589
     RDKit          3D
Nicotinic acid adenine dinucleotide phosphate
 75 79  0  0  0  0  0  0  0  0999 V2000
  -10.7202   -3.6064   -0.1023 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0665   -2.6253    0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4996   -2.2638    1.9068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8580   -1.3236    2.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7561   -0.7212    2.1038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2893   -1.0424    0.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9520   -2.0076    0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2764   -2.1326   -1.0173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2326   -1.2536   -0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2427   -0.5927    0.1809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3107    0.4324    0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2953   -0.1997    1.3058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1026    0.4097    1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9787   -0.6118    1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874    0.0452    0.8395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574   -0.9736    0.9645 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.1181   -1.2978    2.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404   -2.3887    0.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811   -0.1861    0.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9867   -1.3704   -0.1987 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.2437   -2.3037   -1.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103   -2.2758    1.1394 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.3473   -0.7087   -0.9248 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554    0.4690   -0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9786    0.9537   -1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0056   -0.0080   -1.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1133    0.6656   -1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3297   -0.0064   -1.1853 N   0  0  0  0  0  4  0  0  0  0  0  0
    9.0857   -0.5514   -2.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2590   -1.2078   -1.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6769   -1.3077   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9269   -0.7610    0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3280   -0.8422    1.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6748   -0.3607    2.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5279   -1.5105    2.0887 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7484   -0.1104    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0332    2.0775   -1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0149    2.4118   -0.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6362    2.1346   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6754    1.9832    0.9734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2562    0.8954   -0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8260   -0.0075   -1.3487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7343    1.1565   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9259    2.5332   -0.4204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7035    3.2006   -1.7505 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.8998    2.4088   -2.1703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1300    4.8021   -1.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6613    3.2959   -3.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1624   -4.4119    0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7772   -3.5543   -1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1805   -1.0218    3.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5305   -1.1521   -1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8496    1.1351    1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9570    1.2412    1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9776   -0.9206    2.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1896   -1.4632    0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1563   -2.1220   -0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0956    0.2336    0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0073    1.2576   -0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7806    1.2196   -2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9804    0.7058   -2.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583   -0.4728   -3.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8727   -1.6502   -2.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6043   -1.8200   -0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4130   -1.1121    1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1715    0.3138    0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0610    2.8250   -1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1371    3.3784   -0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1251    3.0878   -0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8857    1.0510    1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6561    1.8209   -0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2289   -0.8742   -1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1513    0.8402   -1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7784    4.7362   -0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2151    3.4132   -3.8890 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  2  0
 29 30  1  0
 30 31  2  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
 24 58  1  0
 24 59  1  0
 25 60  1  0
 27 61  1  0
 29 62  1  0
 30 63  1  0
 31 64  1  0
 35 65  1  0
 36 66  1  0
 37 67  1  0
 38 68  1  0
 39 69  1  0
 40 70  1  0
 41 71  1  0
 42 72  1  0
 43 73  1  0
 47 74  1  0
 48 75  1  0
M  CHG  2  22  -1  28   1
M  END

  Mrv1652309112117032D          

 48 52  0  0  0  0            999 V2000
   -6.5284   -4.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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  3  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
   -6.1159   -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
   -3.8659    0.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1948   -0.7468    0.0000 O   0  5  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
   -3.5109    1.2492    0.0000 O   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
   -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
   -8.5909   -3.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0034   -4.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0034   -3.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 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
 23 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 25 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 24 43  1  0  0  0  0
  9 44  1  0  0  0  0
  8 45  1  0  0  0  0
  3 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
M  CHG  2   5   1  16  -1
M  END
> <DATABASE_ID>
HMDB0255412

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC=NC2=C1N=CN2C1OC(COP(O)(=O)OP([O-])(=O)OCC2OC(C(O)C2O)[N+]2=CC=CC(=C2)C(O)=O)C(O)C1OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N6O18P3/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/h1-4,7-8,10-11,13-16,19-20,28-30H,5-6H2,(H6-,22,23,24,31,32,33,34,35,36,37,38,39)

> <INCHI_KEY>
QOTXBMGJKFVZRD-UHFFFAOYSA-N

> <FORMULA>
C21H27N6O18P3

> <MOLECULAR_WEIGHT>
744.392

> <EXACT_MASS>
744.059469047

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
61.774364913334864

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <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 phosphono)oxy]methyl}-3,4-dihydroxyoxolan-2-yl)-3-carboxy-1lambda5-pyridin-1-ylium

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
-9.597003343665392

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.829930122373434

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6523762286972543

> <JCHEM_PKA_STRONGEST_BASIC>
4.025622351999528

> <JCHEM_POLAR_SURFACE_AREA>
361.83000000000004

> <JCHEM_REFRACTIVITY>
149.92590000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.39e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255589
     RDKit          3D
Nicotinic acid adenine dinucleotide phosphate
 75 79  0  0  0  0  0  0  0  0999 V2000
  -10.7202   -3.6064   -0.1023 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0665   -2.6253    0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4996   -2.2638    1.9068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8580   -1.3236    2.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7561   -0.7212    2.1038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2893   -1.0424    0.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9520   -2.0076    0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2764   -2.1326   -1.0173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2326   -1.2536   -0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2427   -0.5927    0.1809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3107    0.4324    0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2953   -0.1997    1.3058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1026    0.4097    1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9787   -0.6118    1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874    0.0452    0.8395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574   -0.9736    0.9645 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.1181   -1.2978    2.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404   -2.3887    0.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811   -0.1861    0.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9867   -1.3704   -0.1987 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.2437   -2.3037   -1.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103   -2.2758    1.1394 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.3473   -0.7087   -0.9248 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554    0.4690   -0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9786    0.9537   -1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0056   -0.0080   -1.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1133    0.6656   -1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3297   -0.0064   -1.1853 N   0  0  0  0  0  4  0  0  0  0  0  0
    9.0857   -0.5514   -2.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2590   -1.2078   -1.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6769   -1.3077   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9269   -0.7610    0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3280   -0.8422    1.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6748   -0.3607    2.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5279   -1.5105    2.0887 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7484   -0.1104    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0332    2.0775   -1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0149    2.4118   -0.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6362    2.1346   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6754    1.9832    0.9734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2562    0.8954   -0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8260   -0.0075   -1.3487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7343    1.1565   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9259    2.5332   -0.4204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7035    3.2006   -1.7505 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.8998    2.4088   -2.1703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1300    4.8021   -1.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6613    3.2959   -3.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1624   -4.4119    0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7772   -3.5543   -1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1805   -1.0218    3.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5305   -1.1521   -1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8496    1.1351    1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9570    1.2412    1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9776   -0.9206    2.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1896   -1.4632    0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1563   -2.1220   -0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0956    0.2336    0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0073    1.2576   -0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7806    1.2196   -2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9804    0.7058   -2.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583   -0.4728   -3.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8727   -1.6502   -2.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6043   -1.8200   -0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4130   -1.1121    1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1715    0.3138    0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0610    2.8250   -1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1371    3.3784   -0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1251    3.0878   -0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8857    1.0510    1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6561    1.8209   -0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2289   -0.8742   -1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1513    0.8402   -1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7784    4.7362   -0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2151    3.4132   -3.8890 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  2  0
 29 30  1  0
 30 31  2  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
 24 58  1  0
 24 59  1  0
 25 60  1  0
 27 61  1  0
 29 62  1  0
 30 63  1  0
 31 64  1  0
 35 65  1  0
 36 66  1  0
 37 67  1  0
 38 68  1  0
 39 69  1  0
 40 70  1  0
 41 71  1  0
 42 72  1  0
 43 73  1  0
 47 74  1  0
 48 75  1  0
M  CHG  2  22  -1  28   1
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     -12.186  -8.440   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.726  -8.440   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.496  -7.106   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.726  -5.772   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0     -12.186  -5.772   0.000  0.00  0.00           N+1
HETATM    6  C   UNK     0     -11.416  -7.106   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.416  -4.439   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.043  -3.032   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.898  -2.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.565  -2.771   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -9.885  -4.278   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -8.158  -2.145   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -7.997  -0.613   0.000  0.00  0.00           O+0
HETATM   14  P   UNK     0      -6.590   0.013   0.000  0.00  0.00           P+0
HETATM   15  O   UNK     0      -7.216   1.420   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -5.964  -1.394   0.000  0.00  0.00           O-1
HETATM   17  O   UNK     0      -5.183   0.639   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0      -5.022   2.171   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0      -6.554   2.332   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -3.491   2.010   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.861   3.702   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.454   4.329   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.208   3.424   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.744   3.899   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.161   2.654   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.208   1.884   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       2.530  -4.383   0.000  0.00  0.00           N+0
HETATM   38  O   UNK     0       1.701   2.654   0.000  0.00  0.00           O+0
HETATM   39  P   UNK     0       2.471   3.987   0.000  0.00  0.00           P+0
HETATM   40  O   UNK     0       3.241   5.321   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       3.805   3.217   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.138   4.757   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -0.268   5.364   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -11.059  -0.470   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -13.549  -2.712   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -16.036  -7.106   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -16.806  -8.440   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -16.806  -5.772   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   46                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   11                                                  
CONECT    8    7    9   45                                                  
CONECT    9    8   10   44                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    7                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25   43                                                  
CONECT   25   24   26   38                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   23                                                       
CONECT   28   26   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   28   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31   37                                                  
CONECT   37   36                                                            
CONECT   38   25   39                                                       
CONECT   39   38   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39                                                            
CONECT   43   24                                                            
CONECT   44    9                                                            
CONECT   45    8                                                            
CONECT   46    3   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

COMPND    HMDB0255589
HETATM    1  N1  UNL     1     -10.720  -3.606  -0.102  1.00  0.00           N  
HETATM    2  C1  UNL     1     -10.066  -2.625   0.668  1.00  0.00           C  
HETATM    3  N2  UNL     1     -10.500  -2.264   1.907  1.00  0.00           N  
HETATM    4  C2  UNL     1      -9.858  -1.324   2.624  1.00  0.00           C  
HETATM    5  N3  UNL     1      -8.756  -0.721   2.104  1.00  0.00           N  
HETATM    6  C3  UNL     1      -8.289  -1.042   0.887  1.00  0.00           C  
HETATM    7  C4  UNL     1      -8.952  -2.008   0.157  1.00  0.00           C  
HETATM    8  N4  UNL     1      -8.276  -2.133  -1.017  1.00  0.00           N  
HETATM    9  C5  UNL     1      -7.233  -1.254  -0.977  1.00  0.00           C  
HETATM   10  N5  UNL     1      -7.243  -0.593   0.181  1.00  0.00           N  
HETATM   11  C6  UNL     1      -6.311   0.432   0.633  1.00  0.00           C  
HETATM   12  O1  UNL     1      -5.295  -0.200   1.306  1.00  0.00           O  
HETATM   13  C7  UNL     1      -4.103   0.410   1.005  1.00  0.00           C  
HETATM   14  C8  UNL     1      -2.979  -0.612   1.154  1.00  0.00           C  
HETATM   15  O2  UNL     1      -1.787   0.045   0.839  1.00  0.00           O  
HETATM   16  P1  UNL     1      -0.457  -0.974   0.964  1.00  0.00           P  
HETATM   17  O3  UNL     1      -0.118  -1.298   2.406  1.00  0.00           O  
HETATM   18  O4  UNL     1      -0.740  -2.389   0.080  1.00  0.00           O  
HETATM   19  O5  UNL     1       0.881  -0.186   0.298  1.00  0.00           O  
HETATM   20  P2  UNL     1       1.987  -1.370  -0.199  1.00  0.00           P  
HETATM   21  O6  UNL     1       1.244  -2.304  -1.124  1.00  0.00           O  
HETATM   22  O7  UNL     1       2.510  -2.276   1.139  1.00  0.00           O1-
HETATM   23  O8  UNL     1       3.347  -0.709  -0.925  1.00  0.00           O  
HETATM   24  C9  UNL     1       3.755   0.469  -0.355  1.00  0.00           C  
HETATM   25  C10 UNL     1       4.979   0.954  -1.096  1.00  0.00           C  
HETATM   26  O9  UNL     1       6.006  -0.008  -1.002  1.00  0.00           O  
HETATM   27  C11 UNL     1       7.113   0.666  -1.510  1.00  0.00           C  
HETATM   28  N6  UNL     1       8.330  -0.006  -1.185  1.00  0.00           N1+
HETATM   29  C12 UNL     1       9.086  -0.551  -2.155  1.00  0.00           C  
HETATM   30  C13 UNL     1      10.259  -1.208  -1.918  1.00  0.00           C  
HETATM   31  C14 UNL     1      10.677  -1.308  -0.602  1.00  0.00           C  
HETATM   32  C15 UNL     1       9.927  -0.761   0.416  1.00  0.00           C  
HETATM   33  C16 UNL     1      10.328  -0.842   1.816  1.00  0.00           C  
HETATM   34  O10 UNL     1       9.675  -0.361   2.750  1.00  0.00           O  
HETATM   35  O11 UNL     1      11.528  -1.510   2.089  1.00  0.00           O  
HETATM   36  C17 UNL     1       8.748  -0.110   0.097  1.00  0.00           C  
HETATM   37  C18 UNL     1       7.033   2.077  -1.001  1.00  0.00           C  
HETATM   38  O12 UNL     1       8.015   2.412  -0.104  1.00  0.00           O  
HETATM   39  C19 UNL     1       5.636   2.135  -0.414  1.00  0.00           C  
HETATM   40  O13 UNL     1       5.675   1.983   0.973  1.00  0.00           O  
HETATM   41  C20 UNL     1      -4.256   0.895  -0.400  1.00  0.00           C  
HETATM   42  O14 UNL     1      -3.826  -0.008  -1.349  1.00  0.00           O  
HETATM   43  C21 UNL     1      -5.734   1.157  -0.543  1.00  0.00           C  
HETATM   44  O15 UNL     1      -5.926   2.533  -0.420  1.00  0.00           O  
HETATM   45  P3  UNL     1      -6.703   3.201  -1.751  1.00  0.00           P  
HETATM   46  O16 UNL     1      -7.900   2.409  -2.170  1.00  0.00           O  
HETATM   47  O17 UNL     1      -7.130   4.802  -1.328  1.00  0.00           O  
HETATM   48  O18 UNL     1      -5.661   3.296  -3.094  1.00  0.00           O  
HETATM   49  H1  UNL     1     -11.162  -4.412   0.376  1.00  0.00           H  
HETATM   50  H2  UNL     1     -10.777  -3.554  -1.137  1.00  0.00           H  
HETATM   51  H3  UNL     1     -10.180  -1.022   3.602  1.00  0.00           H  
HETATM   52  H4  UNL     1      -6.530  -1.152  -1.796  1.00  0.00           H  
HETATM   53  H5  UNL     1      -6.850   1.135   1.312  1.00  0.00           H  
HETATM   54  H6  UNL     1      -3.957   1.241   1.726  1.00  0.00           H  
HETATM   55  H7  UNL     1      -2.978  -0.921   2.228  1.00  0.00           H  
HETATM   56  H8  UNL     1      -3.190  -1.463   0.477  1.00  0.00           H  
HETATM   57  H9  UNL     1      -1.156  -2.122  -0.779  1.00  0.00           H  
HETATM   58  H10 UNL     1       4.096   0.234   0.691  1.00  0.00           H  
HETATM   59  H11 UNL     1       3.007   1.258  -0.305  1.00  0.00           H  
HETATM   60  H12 UNL     1       4.781   1.220  -2.137  1.00  0.00           H  
HETATM   61  H13 UNL     1       6.980   0.706  -2.610  1.00  0.00           H  
HETATM   62  H14 UNL     1       8.758  -0.473  -3.183  1.00  0.00           H  
HETATM   63  H15 UNL     1      10.873  -1.650  -2.706  1.00  0.00           H  
HETATM   64  H16 UNL     1      11.604  -1.820  -0.354  1.00  0.00           H  
HETATM   65  H17 UNL     1      12.413  -1.112   1.784  1.00  0.00           H  
HETATM   66  H18 UNL     1       8.171   0.314   0.914  1.00  0.00           H  
HETATM   67  H19 UNL     1       7.061   2.825  -1.827  1.00  0.00           H  
HETATM   68  H20 UNL     1       8.137   3.378  -0.108  1.00  0.00           H  
HETATM   69  H21 UNL     1       5.125   3.088  -0.651  1.00  0.00           H  
HETATM   70  H22 UNL     1       5.886   1.051   1.239  1.00  0.00           H  
HETATM   71  H23 UNL     1      -3.656   1.821  -0.526  1.00  0.00           H  
HETATM   72  H24 UNL     1      -4.229  -0.874  -1.176  1.00  0.00           H  
HETATM   73  H25 UNL     1      -6.151   0.840  -1.508  1.00  0.00           H  
HETATM   74  H26 UNL     1      -7.778   4.736  -0.580  1.00  0.00           H  
HETATM   75  H27 UNL     1      -6.215   3.413  -3.889  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   23   24
CONECT   24   25   58   59
CONECT   25   26   39   60
CONECT   26   27
CONECT   27   28   37   61
CONECT   28   29   29   36
CONECT   29   30   62
CONECT   30   31   31   63
CONECT   31   32   64
CONECT   32   33   36   36
CONECT   33   34   34   35
CONECT   35   65
CONECT   36   66
CONECT   37   38   39   67
CONECT   38   68
CONECT   39   40   69
CONECT   40   70
CONECT   41   42   43   71
CONECT   42   72
CONECT   43   44   73
CONECT   44   45
CONECT   45   46   46   47   48
CONECT   47   74
CONECT   48   75
END

HMDB0255589
     RDKit          3D
Nicotinic acid adenine dinucleotide phosphate
 75 79  0  0  0  0  0  0  0  0999 V2000
  -10.7202   -3.6064   -0.1023 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0665   -2.6253    0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4996   -2.2638    1.9068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8580   -1.3236    2.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7561   -0.7212    2.1038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2893   -1.0424    0.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9520   -2.0076    0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2764   -2.1326   -1.0173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2326   -1.2536   -0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2427   -0.5927    0.1809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3107    0.4324    0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2953   -0.1997    1.3058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1026    0.4097    1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9787   -0.6118    1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874    0.0452    0.8395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574   -0.9736    0.9645 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.1181   -1.2978    2.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404   -2.3887    0.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811   -0.1861    0.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9867   -1.3704   -0.1987 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.2437   -2.3037   -1.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103   -2.2758    1.1394 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.3473   -0.7087   -0.9248 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554    0.4690   -0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9786    0.9537   -1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0056   -0.0080   -1.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1133    0.6656   -1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3297   -0.0064   -1.1853 N   0  0  0  0  0  4  0  0  0  0  0  0
    9.0857   -0.5514   -2.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2590   -1.2078   -1.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6769   -1.3077   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9269   -0.7610    0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3280   -0.8422    1.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6748   -0.3607    2.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5279   -1.5105    2.0887 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7484   -0.1104    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0332    2.0775   -1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0149    2.4118   -0.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6362    2.1346   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6754    1.9832    0.9734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2562    0.8954   -0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8260   -0.0075   -1.3487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7343    1.1565   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9259    2.5332   -0.4204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7035    3.2006   -1.7505 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.8998    2.4088   -2.1703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1300    4.8021   -1.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6613    3.2959   -3.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1624   -4.4119    0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7772   -3.5543   -1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1805   -1.0218    3.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5305   -1.1521   -1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8496    1.1351    1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9570    1.2412    1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9776   -0.9206    2.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1896   -1.4632    0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1563   -2.1220   -0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0956    0.2336    0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0073    1.2576   -0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7806    1.2196   -2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9804    0.7058   -2.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583   -0.4728   -3.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8727   -1.6502   -2.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6043   -1.8200   -0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4130   -1.1121    1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1715    0.3138    0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0610    2.8250   -1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1371    3.3784   -0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1251    3.0878   -0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8857    1.0510    1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6561    1.8209   -0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2289   -0.8742   -1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1513    0.8402   -1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7784    4.7362   -0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2151    3.4132   -3.8890 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  2  0
 29 30  1  0
 30 31  2  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
 24 58  1  0
 24 59  1  0
 25 60  1  0
 27 61  1  0
 29 62  1  0
 30 63  1  0
 31 64  1  0
 35 65  1  0
 36 66  1  0
 37 67  1  0
 38 68  1  0
 39 69  1  0
 40 70  1  0
 41 71  1  0
 42 72  1  0
 43 73  1  0
 47 74  1  0
 48 75  1  0
M  CHG  2  22  -1  28   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Nicotinic acid adenine dinucleotide phosphoric acid	Generator

Chemical Formula

C₂₁H₂₇N₆O₁₈P₃

Average Molecular Weight

744.392

Monoisotopic Molecular Weight

744.059469047

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

NC1=NC=NC2=C1N=CN2C1OC(COP(O)(=O)OP([O-])(=O)OCC2OC(C(O)C2O)[N+]2=CC=CC(=C2)C(O)=O)C(O)C1OP(O)(O)=O

InChI Identifier

InChI=1S/C21H27N6O18P3/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/h1-4,7-8,10-11,13-16,19-20,28-30H,5-6H2,(H6-,22,23,24,31,32,33,34,35,36,37,38,39)

InChI Key

QOTXBMGJKFVZRD-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
Nicotinic-acid-nucleotide
Pyridine nucleotide
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Imidazopyrimidine
Pyridine carboxylic acid or derivatives
Pyridine carboxylic acid
Purine
Aminopyrimidine
Monoalkyl phosphate
Alkyl phosphate
Imidolactam
Pyrimidine
Pyridinium
Pyridine
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Imidazole
Vinylogous amide
Azole
Oxolane
Heteroaromatic compound
Secondary alcohol
Amino acid
Amino acid or derivatives
Carboxylic acid derivative
Azacycle
Oxacycle
Organoheterocyclic compound
Carboxylic acid
Organic salt
Alcohol
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Amine
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Primary amine
Organic zwitterion
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)

Source

Exogenous

Exogenous (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	-0.44	ALOGPS
logP	-9.6	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	0.65	ChemAxon
pKa (Strongest Basic)	4.03	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	361.83 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	149.93 m³·mol⁻¹	ChemAxon
Polarizability	61.77 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]+	222.651	30932474
DeepCCS	[M-H]-	220.826	30932474
DeepCCS	[M-2H]-	254.067	30932474
DeepCCS	[M+Na]+	228.257	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Nicotinate adenine dinucleotide phosphate,1TMS,isomer #1	C[Si](C)(C)OC1C(O)C(COP(=O)([O-])OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(OP(=O)(O)O)C2O)OC1[N+]1=CC=CC(C(=O)O)=C1	5998.0	Semi standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,1TMS,isomer #1	C[Si](C)(C)OC1C(O)C(COP(=O)([O-])OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(OP(=O)(O)O)C2O)OC1[N+]1=CC=CC(C(=O)O)=C1	5185.3	Standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,1TMS,isomer #1	C[Si](C)(C)OC1C(O)C(COP(=O)([O-])OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(OP(=O)(O)O)C2O)OC1[N+]1=CC=CC(C(=O)O)=C1	10147.4	Standard polar	33892256
Nicotinate adenine dinucleotide phosphate,1TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)([O-])OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(OP(=O)(O)O)C2O)OC([N+]2=CC=CC(C(=O)O)=C2)C1O	6001.2	Semi standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,1TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)([O-])OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(OP(=O)(O)O)C2O)OC([N+]2=CC=CC(C(=O)O)=C2)C1O	5158.6	Standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,1TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)([O-])OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(OP(=O)(O)O)C2O)OC([N+]2=CC=CC(C(=O)O)=C2)C1O	10150.8	Standard polar	33892256
Nicotinate adenine dinucleotide phosphate,1TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])OP(=O)(O)OCC3OC(N4C=NC5=C(N)N=CN=C54)C(OP(=O)(O)O)C3O)C(O)C2O)=C1	5921.6	Semi standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,1TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])OP(=O)(O)OCC3OC(N4C=NC5=C(N)N=CN=C54)C(OP(=O)(O)O)C3O)C(O)C2O)=C1	5209.2	Standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,1TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])OP(=O)(O)OCC3OC(N4C=NC5=C(N)N=CN=C54)C(OP(=O)(O)O)C3O)C(O)C2O)=C1	10208.9	Standard polar	33892256
Nicotinate adenine dinucleotide phosphate,1TMS,isomer #4	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O)=C3)C(O)C2O)OC(N2C=NC3=C(N)N=CN=C32)C1OP(=O)(O)O	6018.7	Semi standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,1TMS,isomer #4	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O)=C3)C(O)C2O)OC(N2C=NC3=C(N)N=CN=C32)C1OP(=O)(O)O	5200.4	Standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,1TMS,isomer #4	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O)=C3)C(O)C2O)OC(N2C=NC3=C(N)N=CN=C32)C1OP(=O)(O)O	10170.7	Standard polar	33892256
Nicotinate adenine dinucleotide phosphate,1TMS,isomer #5	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(OP(=O)(O)O)C1O)OP(=O)([O-])OCC1OC([N+]2=CC=CC(C(=O)O)=C2)C(O)C1O	6062.2	Semi standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,1TMS,isomer #5	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(OP(=O)(O)O)C1O)OP(=O)([O-])OCC1OC([N+]2=CC=CC(C(=O)O)=C2)C(O)C1O	5329.0	Standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,1TMS,isomer #5	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(OP(=O)(O)O)C1O)OP(=O)([O-])OCC1OC([N+]2=CC=CC(C(=O)O)=C2)C(O)C1O	9875.7	Standard polar	33892256
Nicotinate adenine dinucleotide phosphate,1TMS,isomer #6	C[Si](C)(C)OP(=O)(O)OC1C(O)C(COP(=O)(O)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O)=C3)C(O)C2O)OC1N1C=NC2=C(N)N=CN=C21	6062.5	Semi standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,1TMS,isomer #6	C[Si](C)(C)OP(=O)(O)OC1C(O)C(COP(=O)(O)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O)=C3)C(O)C2O)OC1N1C=NC2=C(N)N=CN=C21	5326.2	Standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,1TMS,isomer #6	C[Si](C)(C)OP(=O)(O)OC1C(O)C(COP(=O)(O)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O)=C3)C(O)C2O)OC1N1C=NC2=C(N)N=CN=C21	9847.3	Standard polar	33892256
Nicotinate adenine dinucleotide phosphate,1TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O)=C3)C(O)C2O)C(O)C1OP(=O)(O)O	6062.1	Semi standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,1TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O)=C3)C(O)C2O)C(O)C1OP(=O)(O)O	5316.2	Standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,1TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O)=C3)C(O)C2O)C(O)C1OP(=O)(O)O	9953.8	Standard polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)([O-])OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(OP(=O)(O)O)C2O)OC([N+]2=CC=CC(C(=O)O)=C2)C1O[Si](C)(C)C	5812.8	Semi standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)([O-])OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(OP(=O)(O)O)C2O)OC([N+]2=CC=CC(C(=O)O)=C2)C1O[Si](C)(C)C	5099.5	Standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)([O-])OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(OP(=O)(O)O)C2O)OC([N+]2=CC=CC(C(=O)O)=C2)C1O[Si](C)(C)C	9445.7	Standard polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #10	C[Si](C)(C)OC1C(COP(=O)([O-])OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(OP(=O)(O)O[Si](C)(C)C)C2O)OC([N+]2=CC=CC(C(=O)O)=C2)C1O	5862.4	Semi standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #10	C[Si](C)(C)OC1C(COP(=O)([O-])OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(OP(=O)(O)O[Si](C)(C)C)C2O)OC([N+]2=CC=CC(C(=O)O)=C2)C1O	5218.8	Standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #10	C[Si](C)(C)OC1C(COP(=O)([O-])OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(OP(=O)(O)O[Si](C)(C)C)C2O)OC([N+]2=CC=CC(C(=O)O)=C2)C1O	9228.5	Standard polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #11	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O)=C3)C(O)C2O[Si](C)(C)C)C(O)C1OP(=O)(O)O	5914.0	Semi standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #11	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O)=C3)C(O)C2O[Si](C)(C)C)C(O)C1OP(=O)(O)O	5242.1	Standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #11	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O)=C3)C(O)C2O[Si](C)(C)C)C(O)C1OP(=O)(O)O	9217.7	Standard polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #12	C[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])OP(=O)(O)OCC3OC(N4C=NC5=C(N)N=CN=C54)C(OP(=O)(O)O)C3O[Si](C)(C)C)C(O)C2O)=C1	5774.3	Semi standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #12	C[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])OP(=O)(O)OCC3OC(N4C=NC5=C(N)N=CN=C54)C(OP(=O)(O)O)C3O[Si](C)(C)C)C(O)C2O)=C1	5149.7	Standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #12	C[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])OP(=O)(O)OCC3OC(N4C=NC5=C(N)N=CN=C54)C(OP(=O)(O)O)C3O[Si](C)(C)C)C(O)C2O)=C1	9483.0	Standard polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #13	C[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])OP(=O)(OCC3OC(N4C=NC5=C(N)N=CN=C54)C(OP(=O)(O)O)C3O)O[Si](C)(C)C)C(O)C2O)=C1	5808.8	Semi standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #13	C[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])OP(=O)(OCC3OC(N4C=NC5=C(N)N=CN=C54)C(OP(=O)(O)O)C3O)O[Si](C)(C)C)C(O)C2O)=C1	5252.3	Standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #13	C[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])OP(=O)(OCC3OC(N4C=NC5=C(N)N=CN=C54)C(OP(=O)(O)O)C3O)O[Si](C)(C)C)C(O)C2O)=C1	9266.9	Standard polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #14	C[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])OP(=O)(O)OCC3OC(N4C=NC5=C(N)N=CN=C54)C(OP(=O)(O)O[Si](C)(C)C)C3O)C(O)C2O)=C1	5809.8	Semi standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #14	C[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])OP(=O)(O)OCC3OC(N4C=NC5=C(N)N=CN=C54)C(OP(=O)(O)O[Si](C)(C)C)C3O)C(O)C2O)=C1	5252.6	Standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #14	C[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])OP(=O)(O)OCC3OC(N4C=NC5=C(N)N=CN=C54)C(OP(=O)(O)O[Si](C)(C)C)C3O)C(O)C2O)=C1	9252.8	Standard polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #15	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O[Si](C)(C)C)=C3)C(O)C2O)C(O)C1OP(=O)(O)O	5851.9	Semi standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #15	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O[Si](C)(C)C)=C3)C(O)C2O)C(O)C1OP(=O)(O)O	5278.3	Standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #15	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O[Si](C)(C)C)=C3)C(O)C2O)C(O)C1OP(=O)(O)O	9249.7	Standard polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #16	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O)=C3)C(O)C2O)OC(N2C=NC3=C(N)N=CN=C32)C1OP(=O)(O)O	5883.5	Semi standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #16	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O)=C3)C(O)C2O)OC(N2C=NC3=C(N)N=CN=C32)C1OP(=O)(O)O	5253.9	Standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #16	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O)=C3)C(O)C2O)OC(N2C=NC3=C(N)N=CN=C32)C1OP(=O)(O)O	9261.6	Standard polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #17	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O)=C3)C(O)C2O)OC(N2C=NC3=C(N)N=CN=C32)C1OP(=O)(O)O[Si](C)(C)C	5887.9	Semi standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #17	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O)=C3)C(O)C2O)OC(N2C=NC3=C(N)N=CN=C32)C1OP(=O)(O)O[Si](C)(C)C	5252.8	Standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #17	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O)=C3)C(O)C2O)OC(N2C=NC3=C(N)N=CN=C32)C1OP(=O)(O)O[Si](C)(C)C	9244.4	Standard polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #18	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O)=C3)C(O)C2O)C(O[Si](C)(C)C)C1OP(=O)(O)O	5925.9	Semi standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #18	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O)=C3)C(O)C2O)C(O[Si](C)(C)C)C1OP(=O)(O)O	5278.3	Standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #18	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O)=C3)C(O)C2O)C(O[Si](C)(C)C)C1OP(=O)(O)O	9223.5	Standard polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #19	C[Si](C)(C)OP(=O)(O)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O)=C3)C(O)C2O)OC1N1C=NC2=C(N)N=CN=C21	5914.6	Semi standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #19	C[Si](C)(C)OP(=O)(O)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O)=C3)C(O)C2O)OC1N1C=NC2=C(N)N=CN=C21	5373.7	Standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #19	C[Si](C)(C)OP(=O)(O)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O)=C3)C(O)C2O)OC1N1C=NC2=C(N)N=CN=C21	9073.7	Standard polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O)=C3)C(O[Si](C)(C)C)C2O)OC(N2C=NC3=C(N)N=CN=C32)C1OP(=O)(O)O	5818.1	Semi standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O)=C3)C(O[Si](C)(C)C)C2O)OC(N2C=NC3=C(N)N=CN=C32)C1OP(=O)(O)O	5151.1	Standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O)=C3)C(O[Si](C)(C)C)C2O)OC(N2C=NC3=C(N)N=CN=C32)C1OP(=O)(O)O	9445.6	Standard polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #20	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O)=C3)C(O)C2O)C(O)C1OP(=O)(O)O	5953.5	Semi standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #20	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O)=C3)C(O)C2O)C(O)C1OP(=O)(O)O	5402.6	Standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #20	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O)=C3)C(O)C2O)C(O)C1OP(=O)(O)O	8979.6	Standard polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #21	C[Si](C)(C)OP(=O)(OC1C(O)C(COP(=O)(O)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O)=C3)C(O)C2O)OC1N1C=NC2=C(N)N=CN=C21)O[Si](C)(C)C	5899.1	Semi standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #21	C[Si](C)(C)OP(=O)(OC1C(O)C(COP(=O)(O)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O)=C3)C(O)C2O)OC1N1C=NC2=C(N)N=CN=C21)O[Si](C)(C)C	5335.6	Standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #21	C[Si](C)(C)OP(=O)(OC1C(O)C(COP(=O)(O)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O)=C3)C(O)C2O)OC1N1C=NC2=C(N)N=CN=C21)O[Si](C)(C)C	9088.1	Standard polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #22	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O)=C3)C(O)C2O)C(O)C1OP(=O)(O)O[Si](C)(C)C	5941.2	Semi standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #22	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O)=C3)C(O)C2O)C(O)C1OP(=O)(O)O[Si](C)(C)C	5392.0	Standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #22	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O)=C3)C(O)C2O)C(O)C1OP(=O)(O)O[Si](C)(C)C	8991.1	Standard polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #23	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O)=C3)C(O)C2O)C(O)C1OP(=O)(O)O)[Si](C)(C)C	5912.6	Semi standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #23	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O)=C3)C(O)C2O)C(O)C1OP(=O)(O)O)[Si](C)(C)C	5419.6	Standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #23	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O)=C3)C(O)C2O)C(O)C1OP(=O)(O)O)[Si](C)(C)C	9223.0	Standard polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])OP(=O)(O)OCC3OC(N4C=NC5=C(N)N=CN=C54)C(OP(=O)(O)O)C3O)C(O)C2O[Si](C)(C)C)=C1	5730.0	Semi standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])OP(=O)(O)OCC3OC(N4C=NC5=C(N)N=CN=C54)C(OP(=O)(O)O)C3O)C(O)C2O[Si](C)(C)C)=C1	5140.8	Standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])OP(=O)(O)OCC3OC(N4C=NC5=C(N)N=CN=C54)C(OP(=O)(O)O)C3O)C(O)C2O[Si](C)(C)C)=C1	9461.2	Standard polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #4	C[Si](C)(C)OC1C(O)C(COP(=O)([O-])OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(OP(=O)(O)O)C2O)O[Si](C)(C)C)OC1[N+]1=CC=CC(C(=O)O)=C1	5851.7	Semi standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #4	C[Si](C)(C)OC1C(O)C(COP(=O)([O-])OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(OP(=O)(O)O)C2O)O[Si](C)(C)C)OC1[N+]1=CC=CC(C(=O)O)=C1	5243.9	Standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #4	C[Si](C)(C)OC1C(O)C(COP(=O)([O-])OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(OP(=O)(O)O)C2O)O[Si](C)(C)C)OC1[N+]1=CC=CC(C(=O)O)=C1	9239.9	Standard polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #5	C[Si](C)(C)OC1C(O)C(COP(=O)([O-])OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(OP(=O)(O)O[Si](C)(C)C)C2O)OC1[N+]1=CC=CC(C(=O)O)=C1	5851.9	Semi standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #5	C[Si](C)(C)OC1C(O)C(COP(=O)([O-])OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(OP(=O)(O)O[Si](C)(C)C)C2O)OC1[N+]1=CC=CC(C(=O)O)=C1	5243.2	Standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #5	C[Si](C)(C)OC1C(O)C(COP(=O)([O-])OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(OP(=O)(O)O[Si](C)(C)C)C2O)OC1[N+]1=CC=CC(C(=O)O)=C1	9223.5	Standard polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O)=C3)C(O[Si](C)(C)C)C2O)C(O)C1OP(=O)(O)O	5910.5	Semi standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O)=C3)C(O[Si](C)(C)C)C2O)C(O)C1OP(=O)(O)O	5271.1	Standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O)=C3)C(O[Si](C)(C)C)C2O)C(O)C1OP(=O)(O)O	9211.5	Standard polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #7	C[Si](C)(C)OC1C(COP(=O)([O-])OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(OP(=O)(O)O)C2O[Si](C)(C)C)OC([N+]2=CC=CC(C(=O)O)=C2)C1O	5830.8	Semi standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #7	C[Si](C)(C)OC1C(COP(=O)([O-])OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(OP(=O)(O)O)C2O[Si](C)(C)C)OC([N+]2=CC=CC(C(=O)O)=C2)C1O	5118.8	Standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #7	C[Si](C)(C)OC1C(COP(=O)([O-])OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(OP(=O)(O)O)C2O[Si](C)(C)C)OC([N+]2=CC=CC(C(=O)O)=C2)C1O	9450.9	Standard polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #8	C[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])OP(=O)(O)OCC3OC(N4C=NC5=C(N)N=CN=C54)C(OP(=O)(O)O)C3O)C(O[Si](C)(C)C)C2O)=C1	5738.9	Semi standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #8	C[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])OP(=O)(O)OCC3OC(N4C=NC5=C(N)N=CN=C54)C(OP(=O)(O)O)C3O)C(O[Si](C)(C)C)C2O)=C1	5108.2	Standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #8	C[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])OP(=O)(O)OCC3OC(N4C=NC5=C(N)N=CN=C54)C(OP(=O)(O)O)C3O)C(O[Si](C)(C)C)C2O)=C1	9464.7	Standard polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #9	C[Si](C)(C)OC1C(COP(=O)([O-])OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(OP(=O)(O)O)C2O)O[Si](C)(C)C)OC([N+]2=CC=CC(C(=O)O)=C2)C1O	5857.9	Semi standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #9	C[Si](C)(C)OC1C(COP(=O)([O-])OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(OP(=O)(O)O)C2O)O[Si](C)(C)C)OC([N+]2=CC=CC(C(=O)O)=C2)C1O	5216.4	Standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,2TMS,isomer #9	C[Si](C)(C)OC1C(COP(=O)([O-])OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(OP(=O)(O)O)C2O)O[Si](C)(C)C)OC([N+]2=CC=CC(C(=O)O)=C2)C1O	9245.6	Standard polar	33892256
Nicotinate adenine dinucleotide phosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)([O-])OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(OP(=O)(O)O)C2O)OC1[N+]1=CC=CC(C(=O)O)=C1	6223.7	Semi standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)([O-])OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(OP(=O)(O)O)C2O)OC1[N+]1=CC=CC(C(=O)O)=C1	5362.7	Standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)([O-])OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(OP(=O)(O)O)C2O)OC1[N+]1=CC=CC(C(=O)O)=C1	9927.2	Standard polar	33892256
Nicotinate adenine dinucleotide phosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COP(=O)([O-])OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(OP(=O)(O)O)C2O)OC([N+]2=CC=CC(C(=O)O)=C2)C1O	6225.1	Semi standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COP(=O)([O-])OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(OP(=O)(O)O)C2O)OC([N+]2=CC=CC(C(=O)O)=C2)C1O	5339.1	Standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COP(=O)([O-])OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(OP(=O)(O)O)C2O)OC([N+]2=CC=CC(C(=O)O)=C2)C1O	9931.1	Standard polar	33892256
Nicotinate adenine dinucleotide phosphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])OP(=O)(O)OCC3OC(N4C=NC5=C(N)N=CN=C54)C(OP(=O)(O)O)C3O)C(O)C2O)=C1	6150.9	Semi standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])OP(=O)(O)OCC3OC(N4C=NC5=C(N)N=CN=C54)C(OP(=O)(O)O)C3O)C(O)C2O)=C1	5358.2	Standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])OP(=O)(O)OCC3OC(N4C=NC5=C(N)N=CN=C54)C(OP(=O)(O)O)C3O)C(O)C2O)=C1	9952.1	Standard polar	33892256
Nicotinate adenine dinucleotide phosphate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O)=C3)C(O)C2O)OC(N2C=NC3=C(N)N=CN=C32)C1OP(=O)(O)O	6243.0	Semi standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O)=C3)C(O)C2O)OC(N2C=NC3=C(N)N=CN=C32)C1OP(=O)(O)O	5377.5	Standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O)=C3)C(O)C2O)OC(N2C=NC3=C(N)N=CN=C32)C1OP(=O)(O)O	9950.6	Standard polar	33892256
Nicotinate adenine dinucleotide phosphate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(OP(=O)(O)O)C1O)OP(=O)([O-])OCC1OC([N+]2=CC=CC(C(=O)O)=C2)C(O)C1O	6269.7	Semi standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(OP(=O)(O)O)C1O)OP(=O)([O-])OCC1OC([N+]2=CC=CC(C(=O)O)=C2)C(O)C1O	5481.8	Standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(OP(=O)(O)O)C1O)OP(=O)([O-])OCC1OC([N+]2=CC=CC(C(=O)O)=C2)C(O)C1O	9824.8	Standard polar	33892256
Nicotinate adenine dinucleotide phosphate,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(O)C(COP(=O)(O)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O)=C3)C(O)C2O)OC1N1C=NC2=C(N)N=CN=C21	6256.3	Semi standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(O)C(COP(=O)(O)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O)=C3)C(O)C2O)OC1N1C=NC2=C(N)N=CN=C21	5483.1	Standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(O)C(COP(=O)(O)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O)=C3)C(O)C2O)OC1N1C=NC2=C(N)N=CN=C21	9807.6	Standard polar	33892256
Nicotinate adenine dinucleotide phosphate,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O)=C3)C(O)C2O)C(O)C1OP(=O)(O)O	6263.5	Semi standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O)=C3)C(O)C2O)C(O)C1OP(=O)(O)O	5499.6	Standard non polar	33892256
Nicotinate adenine dinucleotide phosphate,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)([O-])OCC2OC([N+]3=CC=CC(C(=O)O)=C3)C(O)C2O)C(O)C1OP(=O)(O)O	9698.7	Standard polar	33892256

Spectra

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	¹H NMR Spectrum (1D, 1000 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	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	¹³C NMR Spectrum (1D, 300 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, 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	¹³C NMR Spectrum (1D, 600 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	¹H NMR Spectrum (1D, 700 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	¹³C NMR Spectrum (1D, 800 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	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

34561031

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Nicotinic acid adenine dinucleotide phosphate

METLIN ID

Not Available

PubChem Compound

53461930

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 Nicotinate adenine dinucleotide phosphate (HMDB0255412)

MOL for HMDB0255412 (Nicotinate adenine dinucleotide phosphate)

3D MOL for HMDB0255412 (Nicotinate adenine dinucleotide phosphate)

3D SDF for HMDB0255412 (Nicotinate adenine dinucleotide phosphate)

3D-SDF for HMDB0255412 (Nicotinate adenine dinucleotide phosphate)

PDB for HMDB0255412 (Nicotinate adenine dinucleotide phosphate)

3D PDB for HMDB0255412 (Nicotinate adenine dinucleotide phosphate)

SMILES for HMDB0255412 (Nicotinate adenine dinucleotide phosphate)

INCHI for HMDB0255412 (Nicotinate adenine dinucleotide phosphate)

Structure for HMDB0255412 (Nicotinate adenine dinucleotide phosphate)

3D Structure for HMDB0255412 (Nicotinate adenine dinucleotide phosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

NMR Spectra