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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:53:21 UTC

Update Date

2021-10-01 23:41:47 UTC

HMDB ID

HMDB0258995

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Thio-NAD

Description

Thio-NAD 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 Thio-NAD. This compound has been identified in human blood as reported by (PMID: 31557052 ). Thio-nad is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Thio-NAD 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


  Mrv1652309112122532D          

 44 48  0  0  0  0            999 V2000
   -5.4354    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0229   10.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1979   10.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7854    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1979    9.0758    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.0229    9.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7854    8.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9649    8.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7934    7.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5079    7.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1210    7.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941    6.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267    5.7503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0129    4.9298    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924    4.8436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8334    5.0160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0991    4.1093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317    3.6244    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9468    4.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9166    2.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643    3.1395    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
   -0.1435    2.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0397    7.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4129    8.8882    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.7854   11.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1979   11.9337    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9604   11.2193    0.0000 N   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
 24 39  1  0  0  0  0
  9 40  1  0  0  0  0
  8 41  1  0  0  0  0
  3 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  CHG  2   5   1  41  -1
M  END

HMDB0258995
     RDKit          3D
Thio-NAD
 71 75  0  0  0  0  0  0  0  0999 V2000
    9.0756   -3.1223   -0.8581 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5210   -1.9485   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7674   -2.1551    0.8202 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0170   -0.5398   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9383    0.4449   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5128    1.7508    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1614    1.8033    0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2201    0.8854    0.1489 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.8995    1.1317    0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9596    0.2518    0.0435 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867    0.9663   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5304    0.1876    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282    1.1573    0.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119    1.2220   -1.1049 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.5199    2.2388   -1.9868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7837    1.9463   -0.8751 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6360   -0.1774   -1.9852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8630   -0.8646   -1.8244 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.3176   -1.3387   -3.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7348   -2.2299   -0.8336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878    0.1251   -1.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5150   -0.3710   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7685   -1.1444   -0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6669   -1.3372    0.6227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8164   -1.8577   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0475   -1.5160    0.6441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6899   -2.2871    1.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7166   -1.5944    2.0937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7540   -0.4194    1.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6396    0.6828    1.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4527    0.6932    2.8450 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5055    1.7103    0.8632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5270    1.6779   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6719    0.6971   -0.1435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7138   -0.3814    0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8080   -1.4336   -1.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6417   -2.5421   -2.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5245   -0.6258   -1.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7394    0.7289   -1.2680 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9247    2.3362    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7191    2.3655    1.8372 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4418    2.5367    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7047    2.7623   -1.1032 O   0  0  0  0  0  1  0  0  0  0  0  0
    7.6550   -0.3788   -0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7740   -3.7530   -1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1157   -3.4647   -0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9385    0.2853   -0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1417    2.5752    0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8517    2.7788    0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8665    1.0409    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    1.0967   -1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966   -0.6516   -0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715   -0.1670    1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716    2.5673   -0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8907   -3.0752   -1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7978    0.4169    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578   -0.9829    0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3788   -2.2333   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6726   -2.9492    0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4862   -3.3505    1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1705    1.4622    3.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1880    0.0705    3.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4205    2.5962   -0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6933   -0.8743   -1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9739   -3.1244   -1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9931   -0.7892   -2.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4499    0.9382   -0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3365    3.0833   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7716    2.2837    2.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8529    3.2870    0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9519   -1.1043   -0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 25 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 11 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
  8 44  2  0
 44  4  1  0
 42  9  1  0
 38 23  1  0
 35 26  1  0
 35 29  1  0
  1 45  1  0
  1 46  1  0
  5 47  1  0
  6 48  1  0
  7 49  1  0
  9 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 16 54  1  0
 20 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 25 59  1  0
 27 60  1  0
 31 61  1  0
 31 62  1  0
 33 63  1  0
 36 64  1  0
 37 65  1  0
 38 66  1  0
 39 67  1  0
 40 68  1  0
 41 69  1  0
 42 70  1  0
 44 71  1  0
M  CHG  2   8   1  43  -1
M  END


  Mrv1652309112122532D          

 44 48  0  0  0  0            999 V2000
   -5.4354    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0229   10.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1979   10.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7854    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1979    9.0758    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.0229    9.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7854    8.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9649    8.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7934    7.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5079    7.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1210    7.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941    6.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267    5.7503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0129    4.9298    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924    4.8436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8334    5.0160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0991    4.1093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317    3.6244    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9468    4.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9166    2.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643    3.1395    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
   -0.1435    2.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0397    7.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4129    8.8882    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.7854   11.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1979   11.9337    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9604   11.2193    0.0000 N   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
 24 39  1  0  0  0  0
  9 40  1  0  0  0  0
  8 41  1  0  0  0  0
  3 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  CHG  2   5   1  41  -1
M  END
> <DATABASE_ID>
HMDB0258995

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=S)C1=C[N+](=CC=C1)C1OC(COP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=NC3=C2N=CN=C3N)C(O)C1[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N7O13P2S/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(40-21)6-38-43(35,36)41-42(33,34)37-5-10-13(29)15(31)20(39-10)27-3-1-2-9(4-27)18(23)44/h1-4,7-8,10-11,13-16,20-21,29-30,32H,5-6H2,(H2,23,44)(H,33,34)(H,35,36)(H2,22,24,25)

> <INCHI_KEY>
CXONXVMMINSQBV-UHFFFAOYSA-N

> <FORMULA>
C21H27N7O13P2S

> <MOLECULAR_WEIGHT>
679.49

> <EXACT_MASS>
679.086279127

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
60.55315416854472

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{5-[({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxy-3-oxidooxolan-2-yl}-3-carbamothioyl-1lambda5-pyridin-1-ylium

> <ALOGPS_LOGP>
-1.09

> <JCHEM_LOGP>
-8.976617680640798

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.1873597861445013

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8536300008584137

> <JCHEM_PKA_STRONGEST_BASIC>
4.009031114750606

> <JCHEM_POLAR_SURFACE_AREA>
304.0199999999999

> <JCHEM_REFRACTIVITY>
160.53809999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.96e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258995
     RDKit          3D
Thio-NAD
 71 75  0  0  0  0  0  0  0  0999 V2000
    9.0756   -3.1223   -0.8581 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5210   -1.9485   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7674   -2.1551    0.8202 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0170   -0.5398   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9383    0.4449   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5128    1.7508    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1614    1.8033    0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2201    0.8854    0.1489 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.8995    1.1317    0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9596    0.2518    0.0435 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867    0.9663   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5304    0.1876    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282    1.1573    0.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119    1.2220   -1.1049 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.5199    2.2388   -1.9868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7837    1.9463   -0.8751 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6360   -0.1774   -1.9852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8630   -0.8646   -1.8244 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.3176   -1.3387   -3.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7348   -2.2299   -0.8336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878    0.1251   -1.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5150   -0.3710   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7685   -1.1444   -0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6669   -1.3372    0.6227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8164   -1.8577   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0475   -1.5160    0.6441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6899   -2.2871    1.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7166   -1.5944    2.0937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7540   -0.4194    1.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6396    0.6828    1.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4527    0.6932    2.8450 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5055    1.7103    0.8632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5270    1.6779   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6719    0.6971   -0.1435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7138   -0.3814    0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8080   -1.4336   -1.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6417   -2.5421   -2.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5245   -0.6258   -1.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7394    0.7289   -1.2680 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9247    2.3362    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7191    2.3655    1.8372 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4418    2.5367    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7047    2.7623   -1.1032 O   0  0  0  0  0  1  0  0  0  0  0  0
    7.6550   -0.3788   -0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7740   -3.7530   -1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1157   -3.4647   -0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9385    0.2853   -0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1417    2.5752    0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8517    2.7788    0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8665    1.0409    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    1.0967   -1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966   -0.6516   -0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715   -0.1670    1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716    2.5673   -0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8907   -3.0752   -1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7978    0.4169    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578   -0.9829    0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3788   -2.2333   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6726   -2.9492    0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4862   -3.3505    1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1705    1.4622    3.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1880    0.0705    3.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4205    2.5962   -0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6933   -0.8743   -1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9739   -3.1244   -1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9931   -0.7892   -2.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4499    0.9382   -0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3365    3.0833   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7716    2.2837    2.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8529    3.2870    0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9519   -1.1043   -0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 25 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 11 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
  8 44  2  0
 44  4  1  0
 42  9  1  0
 38 23  1  0
 35 26  1  0
 35 29  1  0
  1 45  1  0
  1 46  1  0
  5 47  1  0
  6 48  1  0
  7 49  1  0
  9 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 16 54  1  0
 20 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 25 59  1  0
 27 60  1  0
 31 61  1  0
 31 62  1  0
 33 63  1  0
 36 64  1  0
 37 65  1  0
 38 66  1  0
 39 67  1  0
 40 68  1  0
 41 69  1  0
 42 70  1  0
 44 71  1  0
M  CHG  2   8   1  43  -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     -10.146  18.275   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.376  19.609   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.836  19.609   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.066  18.275   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -7.836  16.942   0.000  0.00  0.00           N+1
HETATM    6  C   UNK     0      -9.376  16.942   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.066  15.608   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.535  15.447   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.214  13.941   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.548  13.171   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -7.692  14.201   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -6.709  11.639   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.463  10.734   0.000  0.00  0.00           O+0
HETATM   14  P   UNK     0      -5.624   9.202   0.000  0.00  0.00           P+0
HETATM   15  O   UNK     0      -4.093   9.041   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -7.156   9.363   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -5.785   7.671   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0      -4.539   6.766   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0      -3.634   8.011   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -5.444   5.520   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -3.293   5.860   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  O   UNK     0      -0.268   5.364   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -3.808  13.314   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -4.504  16.591   0.000  0.00  0.00           O-1
HETATM   42  C   UNK     0      -7.066  20.943   0.000  0.00  0.00           C+0
HETATM   43  S   UNK     0      -7.836  22.276   0.000  0.00  0.00           S+0
HETATM   44  N   UNK     0      -5.526  20.943   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   42                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   11                                                  
CONECT    8    7    9   41                                                  
CONECT    9    8   10   40                                                  
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   39                                                  
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                                                            
CONECT   39   24                                                            
CONECT   40    9                                                            
CONECT   41    8                                                            
CONECT   42    3   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

COMPND    HMDB0258995
HETATM    1  N1  UNL     1       9.076  -3.122  -0.858  1.00  0.00           N  
HETATM    2  C1  UNL     1       9.521  -1.948  -0.319  1.00  0.00           C  
HETATM    3  S1  UNL     1      10.767  -2.155   0.820  1.00  0.00           S  
HETATM    4  C2  UNL     1       9.017  -0.540  -0.492  1.00  0.00           C  
HETATM    5  C3  UNL     1       9.938   0.445  -0.360  1.00  0.00           C  
HETATM    6  C4  UNL     1       9.513   1.751   0.026  1.00  0.00           C  
HETATM    7  C5  UNL     1       8.161   1.803   0.249  1.00  0.00           C  
HETATM    8  N2  UNL     1       7.220   0.885   0.149  1.00  0.00           N1+
HETATM    9  C6  UNL     1       5.900   1.132   0.530  1.00  0.00           C  
HETATM   10  O1  UNL     1       4.960   0.252   0.043  1.00  0.00           O  
HETATM   11  C7  UNL     1       3.787   0.966  -0.054  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.530   0.188   0.314  1.00  0.00           C  
HETATM   13  O2  UNL     1       1.528   1.157   0.357  1.00  0.00           O  
HETATM   14  P1  UNL     1       0.712   1.222  -1.105  1.00  0.00           P  
HETATM   15  O3  UNL     1       1.520   2.239  -1.987  1.00  0.00           O  
HETATM   16  O4  UNL     1      -0.784   1.946  -0.875  1.00  0.00           O  
HETATM   17  O5  UNL     1       0.636  -0.177  -1.985  1.00  0.00           O  
HETATM   18  P2  UNL     1      -0.863  -0.865  -1.824  1.00  0.00           P  
HETATM   19  O6  UNL     1      -1.318  -1.339  -3.234  1.00  0.00           O  
HETATM   20  O7  UNL     1      -0.735  -2.230  -0.834  1.00  0.00           O  
HETATM   21  O8  UNL     1      -2.088   0.125  -1.260  1.00  0.00           O  
HETATM   22  C9  UNL     1      -2.515  -0.371  -0.009  1.00  0.00           C  
HETATM   23  C10 UNL     1      -3.769  -1.144  -0.397  1.00  0.00           C  
HETATM   24  O9  UNL     1      -4.667  -1.337   0.623  1.00  0.00           O  
HETATM   25  C11 UNL     1      -5.816  -1.858  -0.034  1.00  0.00           C  
HETATM   26  N3  UNL     1      -7.048  -1.516   0.644  1.00  0.00           N  
HETATM   27  C12 UNL     1      -7.690  -2.287   1.602  1.00  0.00           C  
HETATM   28  N4  UNL     1      -8.717  -1.594   2.094  1.00  0.00           N  
HETATM   29  C13 UNL     1      -8.754  -0.419   1.581  1.00  0.00           C  
HETATM   30  C14 UNL     1      -9.640   0.683   1.676  1.00  0.00           C  
HETATM   31  N5  UNL     1     -10.453   0.693   2.845  1.00  0.00           N  
HETATM   32  N6  UNL     1      -9.506   1.710   0.863  1.00  0.00           N  
HETATM   33  C15 UNL     1      -8.527   1.678  -0.014  1.00  0.00           C  
HETATM   34  N7  UNL     1      -7.672   0.697  -0.143  1.00  0.00           N  
HETATM   35  C16 UNL     1      -7.714  -0.381   0.633  1.00  0.00           C  
HETATM   36  C17 UNL     1      -5.808  -1.434  -1.446  1.00  0.00           C  
HETATM   37  O10 UNL     1      -5.642  -2.542  -2.290  1.00  0.00           O  
HETATM   38  C18 UNL     1      -4.525  -0.626  -1.555  1.00  0.00           C  
HETATM   39  O11 UNL     1      -4.739   0.729  -1.268  1.00  0.00           O  
HETATM   40  C19 UNL     1       3.925   2.336   0.452  1.00  0.00           C  
HETATM   41  O12 UNL     1       3.719   2.366   1.837  1.00  0.00           O  
HETATM   42  C20 UNL     1       5.442   2.537   0.239  1.00  0.00           C  
HETATM   43  O13 UNL     1       5.705   2.762  -1.103  1.00  0.00           O1-
HETATM   44  C21 UNL     1       7.655  -0.379  -0.253  1.00  0.00           C  
HETATM   45  H1  UNL     1       9.774  -3.753  -1.393  1.00  0.00           H  
HETATM   46  H2  UNL     1       8.116  -3.465  -0.729  1.00  0.00           H  
HETATM   47  H3  UNL     1      10.939   0.285  -0.634  1.00  0.00           H  
HETATM   48  H4  UNL     1      10.142   2.575   0.061  1.00  0.00           H  
HETATM   49  H5  UNL     1       7.852   2.779   0.804  1.00  0.00           H  
HETATM   50  H6  UNL     1       5.866   1.041   1.689  1.00  0.00           H  
HETATM   51  H7  UNL     1       3.630   1.097  -1.222  1.00  0.00           H  
HETATM   52  H8  UNL     1       2.397  -0.652  -0.312  1.00  0.00           H  
HETATM   53  H9  UNL     1       2.772  -0.167   1.375  1.00  0.00           H  
HETATM   54  H10 UNL     1      -0.772   2.567  -0.100  1.00  0.00           H  
HETATM   55  H11 UNL     1      -0.891  -3.075  -1.324  1.00  0.00           H  
HETATM   56  H12 UNL     1      -2.798   0.417   0.729  1.00  0.00           H  
HETATM   57  H13 UNL     1      -1.758  -0.983   0.407  1.00  0.00           H  
HETATM   58  H14 UNL     1      -3.379  -2.233  -0.682  1.00  0.00           H  
HETATM   59  H15 UNL     1      -5.673  -2.949   0.037  1.00  0.00           H  
HETATM   60  H16 UNL     1      -7.486  -3.350   1.795  1.00  0.00           H  
HETATM   61  H17 UNL     1     -10.170   1.462   3.590  1.00  0.00           H  
HETATM   62  H18 UNL     1     -11.188   0.070   3.099  1.00  0.00           H  
HETATM   63  H19 UNL     1      -8.420   2.596  -0.665  1.00  0.00           H  
HETATM   64  H20 UNL     1      -6.693  -0.874  -1.754  1.00  0.00           H  
HETATM   65  H21 UNL     1      -4.974  -3.124  -1.825  1.00  0.00           H  
HETATM   66  H22 UNL     1      -3.993  -0.789  -2.513  1.00  0.00           H  
HETATM   67  H23 UNL     1      -4.450   0.938  -0.348  1.00  0.00           H  
HETATM   68  H24 UNL     1       3.337   3.083  -0.092  1.00  0.00           H  
HETATM   69  H25 UNL     1       2.772   2.284   2.078  1.00  0.00           H  
HETATM   70  H26 UNL     1       5.853   3.287   0.917  1.00  0.00           H  
HETATM   71  H27 UNL     1       6.952  -1.104  -0.427  1.00  0.00           H  
CONECT    1    2   45   46
CONECT    2    3    3    4
CONECT    4    5    5   44
CONECT    5    6   47
CONECT    6    7    7   48
CONECT    7    8   49
CONECT    8    9   44   44
CONECT    9   10   42   50
CONECT   10   11
CONECT   11   12   40   51
CONECT   12   13   52   53
CONECT   13   14
CONECT   14   15   15   16   17
CONECT   16   54
CONECT   17   18
CONECT   18   19   19   20   21
CONECT   20   55
CONECT   21   22
CONECT   22   23   56   57
CONECT   23   24   38   58
CONECT   24   25
CONECT   25   26   36   59
CONECT   26   27   35
CONECT   27   28   28   60
CONECT   28   29
CONECT   29   30   30   35
CONECT   30   31   32
CONECT   31   61   62
CONECT   32   33   33
CONECT   33   34   63
CONECT   34   35   35
CONECT   36   37   38   64
CONECT   37   65
CONECT   38   39   66
CONECT   39   67
CONECT   40   41   42   68
CONECT   41   69
CONECT   42   43   70
CONECT   44   71
END

HMDB0258995
     RDKit          3D
Thio-NAD
 71 75  0  0  0  0  0  0  0  0999 V2000
    9.0756   -3.1223   -0.8581 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5210   -1.9485   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7674   -2.1551    0.8202 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0170   -0.5398   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9383    0.4449   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5128    1.7508    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1614    1.8033    0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2201    0.8854    0.1489 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.8995    1.1317    0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9596    0.2518    0.0435 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867    0.9663   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5304    0.1876    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282    1.1573    0.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119    1.2220   -1.1049 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.5199    2.2388   -1.9868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7837    1.9463   -0.8751 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6360   -0.1774   -1.9852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8630   -0.8646   -1.8244 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.3176   -1.3387   -3.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7348   -2.2299   -0.8336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878    0.1251   -1.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5150   -0.3710   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7685   -1.1444   -0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6669   -1.3372    0.6227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8164   -1.8577   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0475   -1.5160    0.6441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6899   -2.2871    1.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7166   -1.5944    2.0937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7540   -0.4194    1.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6396    0.6828    1.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4527    0.6932    2.8450 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5055    1.7103    0.8632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5270    1.6779   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6719    0.6971   -0.1435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7138   -0.3814    0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8080   -1.4336   -1.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6417   -2.5421   -2.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5245   -0.6258   -1.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7394    0.7289   -1.2680 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9247    2.3362    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7191    2.3655    1.8372 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4418    2.5367    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7047    2.7623   -1.1032 O   0  0  0  0  0  1  0  0  0  0  0  0
    7.6550   -0.3788   -0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7740   -3.7530   -1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1157   -3.4647   -0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9385    0.2853   -0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1417    2.5752    0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8517    2.7788    0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8665    1.0409    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    1.0967   -1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966   -0.6516   -0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715   -0.1670    1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716    2.5673   -0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8907   -3.0752   -1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7978    0.4169    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578   -0.9829    0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3788   -2.2333   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6726   -2.9492    0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4862   -3.3505    1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1705    1.4622    3.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1880    0.0705    3.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4205    2.5962   -0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6933   -0.8743   -1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9739   -3.1244   -1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9931   -0.7892   -2.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4499    0.9382   -0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3365    3.0833   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7716    2.2837    2.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8529    3.2870    0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9519   -1.1043   -0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 25 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 11 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
  8 44  2  0
 44  4  1  0
 42  9  1  0
 38 23  1  0
 35 26  1  0
 35 29  1  0
  1 45  1  0
  1 46  1  0
  5 47  1  0
  6 48  1  0
  7 49  1  0
  9 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 16 54  1  0
 20 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 25 59  1  0
 27 60  1  0
 31 61  1  0
 31 62  1  0
 33 63  1  0
 36 64  1  0
 37 65  1  0
 38 66  1  0
 39 67  1  0
 40 68  1  0
 41 69  1  0
 42 70  1  0
 44 71  1  0
M  CHG  2   8   1  43  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₇N₇O₁₃P₂S

Average Molecular Weight

679.49

Monoisotopic Molecular Weight

679.086279127

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

NC(=S)C1=C[N+](=CC=C1)C1OC(COP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=NC3=C2N=CN=C3N)C(O)C1[O-]

InChI Identifier

InChI=1S/C21H27N7O13P2S/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(40-21)6-38-43(35,36)41-42(33,34)37-5-10-13(29)15(31)20(39-10)27-3-1-2-9(4-27)18(23)44/h1-4,7-8,10-11,13-16,20-21,29-30,32H,5-6H2,(H2,23,44)(H,33,34)(H,35,36)(H2,22,24,25)

InChI Key

CXONXVMMINSQBV-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 diphosphate
Purine ribonucleoside monophosphate
Pyridine nucleotide
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Imidazopyrimidine
Purine
Aminopyrimidine
Monoalkyl phosphate
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Imidolactam
Phosphoric acid ester
Alkyl phosphate
Pyridine
Pyridinium
Pyrimidine
Azole
Oxolane
Imidazole
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Imidothioic acid or derivatives
Azacycle
Alkylthiol
Oxacycle
Hydrocarbon derivative
Organic nitrogen compound
Alcohol
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Primary amine
Organic salt
Organic zwitterion
Alkoxide
Amine
Organic oxygen compound
Organic oxide
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	-1.1	ALOGPS
logP	-9	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	1.85	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	304.02 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	160.54 m³·mol⁻¹	ChemAxon
Polarizability	60.55 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]+	207.165	30932474
DeepCCS	[M-H]-	205.041	30932474
DeepCCS	[M-2H]-	238.633	30932474
DeepCCS	[M+Na]+	214.197	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.32 minutes	32390414
Predicted by Siyang on May 30, 2022	10.4445 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.13 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1222.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	204.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	70.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	168.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	77.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	380.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	372.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	900.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	665.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	185.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	674.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	214.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	226.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	513.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	333.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	396.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Thio-NAD	NC(=S)C1=C[N+](=CC=C1)C1OC(COP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=NC3=C2N=CN=C3N)C(O)C1[O-]	5939.8	Standard polar	33892256
Thio-NAD	NC(=S)C1=C[N+](=CC=C1)C1OC(COP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=NC3=C2N=CN=C3N)C(O)C1[O-]	3747.2	Standard non polar	33892256
Thio-NAD	NC(=S)C1=C[N+](=CC=C1)C1OC(COP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=NC3=C2N=CN=C3N)C(O)C1[O-]	6008.7	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 - Thio-NAD GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thio-NAD GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thio-NAD GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thio-NAD GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thio-NAD GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thio-NAD GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thio-NAD GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thio-NAD GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thio-NAD GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thio-NAD GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thio-NAD GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thio-NAD GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thio-NAD GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thio-NAD GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thio-NAD GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thio-NAD GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thio-NAD GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thio-NAD GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thio-NAD GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thio-NAD GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thio-NAD GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thio-NAD GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thio-NAD GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thio-NAD GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thio-NAD GC-MS (TMS_2_18) - 70eV, Positive	Not Available	2021-11-05	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

13478964

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22613691

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 ]

Enzymes

Enzyme Details

1. Dihydrolipoyl dehydrogenase

General function:: Not Available
Specific function:: Lipoamide dehydrogenase is an essential component of the alpha-ketoacid dehydrogenase complexes, namely the pyruvate dehydrogenase (PDH) complex, the branched-chain alpha-ketoacid dehydrogenase (BCKADH) complex, and likely also the 2-oxoglutarate dehydrogenase (ODH) complex. Catalyzes the reoxidation of dihydrolipoyl groups which are covalently attached to the lipoate acyltransferase components (E2) of the complexes. Is also able to catalyze the transhydrogenation of NADH and thio-NAD(+) in the absence of D,L-lipoamide, and the NADH-dependent reduction of quinones in vitro.Together with AhpC, AhpD and DlaT, Lpd constitutes an NADH-dependent peroxidase active against hydrogen and alkyl peroxides as well as serving as a peroxynitrite reductase, thus protecting the bacterium against reactive nitrogen intermediates and oxidative stress generated by the host immune system.Appears to be essential for Mtb pathogenesis.
Gene Name:: LPDC
Uniprot ID:: P9WHH9
Molecular weight:: 49238.805

Showing metabocard for Thio-NAD (HMDB0258995)

MOL for HMDB0258995 (Thio-NAD)

3D MOL for HMDB0258995 (Thio-NAD)

3D SDF for HMDB0258995 (Thio-NAD)

3D-SDF for HMDB0258995 (Thio-NAD)

PDB for HMDB0258995 (Thio-NAD)

3D PDB for HMDB0258995 (Thio-NAD)

SMILES for HMDB0258995 (Thio-NAD)

INCHI for HMDB0258995 (Thio-NAD)

Structure for HMDB0258995 (Thio-NAD)

3D Structure for HMDB0258995 (Thio-NAD)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

Enzymes