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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2011-05-10 08:54:01 UTC

Update Date

2021-09-14 14:59:23 UTC

HMDB ID

HMDB0013647

Secondary Accession Numbers

HMDB13647

Metabolite Identification

Common Name

Adenosine thiamine diphosphate

Description

Adenosine thiamine diphosphate (AThDP) or thiaminylated adenosine diphosphate is a thiamine derivate that can be formed by Escherichia coli in response to carbon starvation. Its production in bacteria does not appear to be linked to cellular stress. It can be oxidized to highly fluorescent thiochromone derivatives, including AThcDP (PMID: 19438713 ). AThDP is a natural thiamine adenine nucleotide and can be detected in both prokaryotic and eukaryotic cells, especially in the liver of some vertebrates such as mice and quails. It Its biological significance remains unknown. It was first studied in a scientific paper in 2009 (PMID: 19438713 ).

Structure

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

  Mrv1652303102016532D          

 44 48  0  0  1  0            999 V2000
   15.9484  -12.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1234  -12.4972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3609  -11.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7109  -11.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9484  -11.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1234  -11.0683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1678  -11.6112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2541  -10.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5004  -10.4552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3289   -9.6482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5752   -9.3126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8809   -9.0351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6614   -8.4921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4684   -8.3206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8040   -7.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9600   -6.7271    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.6244   -7.4807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2063   -6.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7137   -7.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2955   -5.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0483   -7.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8607   -9.7251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3609  -13.2116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4781   -4.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8106   -5.3060    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.1432   -5.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3257   -4.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5052   -4.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0203   -4.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1999   -4.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7873   -4.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6478   -3.5305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9804   -4.6866    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.8941   -3.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1229   -5.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3673   -5.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5826   -4.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9696   -5.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4111   -4.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1850   -5.2807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6265   -3.9217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0135   -4.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2288   -4.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1411   -6.3426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  5  3  2  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 10  9  1  1  0  0  0
 14 15  1  1  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 19 16  1  0  0  0  0
 20 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 21  1  1  0  0  0
 11 22  1  1  0  0  0
 23  1  1  0  0  0  0
 26 25  2  0  0  0  0
 20 25  1  0  0  0  0
 27 25  1  0  0  0  0
 24 25  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 31 30  2  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 34 33  2  0  0  0  0
 29 30  1  0  0  0  0
 35 31  1  0  0  0  0
 36 33  1  0  0  0  0
 38 37  1  0  0  0  0
 39 37  2  0  0  0  0
 40 38  2  0  0  0  0
 41 39  1  0  0  0  0
 42 40  1  0  0  0  0
 42 41  2  0  0  0  0
 36 37  1  0  0  0  0
 43 42  1  0  0  0  0
 44 38  1  0  0  0  0
M  CHG  1  33   1
M  END

HMDB0013647
     RDKit          3D
Adenosine thiamine diphosphate
 74 78  0  0  0  0  0  0  0  0999 V2000
   12.2112   -0.0271    1.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8768    0.4100    1.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2256    1.3846    1.7116 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0435    1.7810    1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4223    1.2260    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1053    1.7444   -0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9836    0.9092    0.2103 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.6810    1.0887    1.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4321   -0.0215    1.8015 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3281   -0.6785    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556   -1.7113   -0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -1.1708   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4057   -0.3435    0.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216    0.2948   -0.6622 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.5495    1.3970    0.2301 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597    1.0821   -2.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1415   -0.8569   -1.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4175   -1.9716    0.1735 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.8227   -3.2786   -0.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -2.2043    1.1147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6578   -1.4663    1.1735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5401   -0.6908    0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6954   -0.1965    1.3019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5146    0.5743    0.4834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7723    0.5710    1.0756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7612    0.6879    0.0229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5484    0.3283   -1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6653    0.5729   -1.9496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5792    1.0840   -1.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8849    1.5162   -1.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4627    1.4396   -2.5389 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5233    1.9815   -0.1766 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9476    2.0455    1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6720    1.6307    1.2132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0243    1.1630    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9357   -0.7908    1.7119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7333   -1.6177    0.9449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5252   -1.3317    1.8128 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3672   -2.5003    1.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3040    0.0230   -0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4662   -0.3235   -1.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1117    0.2400   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6235   -0.3843   -1.7131 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3269   -0.1365   -0.0255 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9190   -0.2008    0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1280   -0.9039    2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6402    0.8045    2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5174    2.5664    1.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9762    2.7952    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0653    1.8254   -1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1597    1.8032    2.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159   -2.4215    0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9337   -2.3523   -0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3392   -0.6122   -1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104   -2.0487   -1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312    1.8835   -1.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2072   -2.9755    1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0156    0.2038    0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9720   -1.2412   -0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3542    0.4514    2.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8801    1.3811    1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6458   -0.0908   -1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9917    1.8899   -3.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3511    0.9363   -2.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5442    2.4414    1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4203   -0.6790    2.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4199   -2.5508    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2406   -1.5249    2.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5734   -2.3785    0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827    0.4757   -2.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0266   -1.2780   -2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5117   -0.4540   -2.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4250   -1.4165   -1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4781    0.1976   -2.5554 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  1  0
  7  8  2  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
 10 40  2  0
 40 41  1  0
  5 42  1  0
 42 43  1  0
 42 44  2  0
 44  2  1  0
 40  7  1  0
 38 23  1  0
 35 26  1  0
 35 29  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  6 49  1  0
  6 50  1  0
  8 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 16 56  1  0
 20 57  1  0
 22 58  1  0
 22 59  1  0
 23 60  1  1
 25 61  1  1
 27 62  1  0
 31 63  1  0
 31 64  1  0
 33 65  1  0
 36 66  1  1
 37 67  1  0
 38 68  1  1
 39 69  1  0
 41 70  1  0
 41 71  1  0
 41 72  1  0
 43 73  1  0
 43 74  1  0
M  CHG  1   7   1
M  END

  Mrv1652303102016532D          

 44 48  0  0  1  0            999 V2000
   15.9484  -12.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1234  -12.4972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3609  -11.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7109  -11.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9484  -11.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1234  -11.0683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1678  -11.6112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2541  -10.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5004  -10.4552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3289   -9.6482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5752   -9.3126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8809   -9.0351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6614   -8.4921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4684   -8.3206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8040   -7.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9600   -6.7271    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.6244   -7.4807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2063   -6.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7137   -7.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2955   -5.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0483   -7.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8607   -9.7251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3609  -13.2116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4781   -4.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8106   -5.3060    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.1432   -5.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3257   -4.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5052   -4.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0203   -4.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1999   -4.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7873   -4.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6478   -3.5305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9804   -4.6866    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.8941   -3.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1229   -5.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3673   -5.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5826   -4.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9696   -5.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4111   -4.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1850   -5.2807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6265   -3.9217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0135   -4.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2288   -4.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1411   -6.3426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  5  3  2  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 10  9  1  1  0  0  0
 14 15  1  1  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 19 16  1  0  0  0  0
 20 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 21  1  1  0  0  0
 11 22  1  1  0  0  0
 23  1  1  0  0  0  0
 26 25  2  0  0  0  0
 20 25  1  0  0  0  0
 27 25  1  0  0  0  0
 24 25  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 31 30  2  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 34 33  2  0  0  0  0
 29 30  1  0  0  0  0
 35 31  1  0  0  0  0
 36 33  1  0  0  0  0
 38 37  1  0  0  0  0
 39 37  2  0  0  0  0
 40 38  2  0  0  0  0
 41 39  1  0  0  0  0
 42 40  1  0  0  0  0
 42 41  2  0  0  0  0
 36 37  1  0  0  0  0
 43 42  1  0  0  0  0
 44 38  1  0  0  0  0
M  CHG  1  33   1
M  END
> <DATABASE_ID>
HMDB0013647

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(CCOP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@@H](O)[C@H]2O)N2C=NC3=C2N=CN=C3N)SC=[N+]1CC1=CN=C(C)N=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C22H29N9O10P2S/c1-11-15(44-10-30(11)6-13-5-25-12(2)29-19(13)23)3-4-38-42(34,35)41-43(36,37)39-7-14-17(32)18(33)22(40-14)31-9-28-16-20(24)26-8-27-21(16)31/h5,8-10,14,17-18,22,32-33H,3-4,6-7H2,1-2H3,(H5-,23,24,25,26,27,29,34,35,36,37)/p+1/t14-,17+,18+,22-/m1/s1

> <INCHI_KEY>
YLSJMTRFGUMRTH-HPXJRWHBSA-O

> <FORMULA>
C22H30N9O10P2S

> <MOLECULAR_WEIGHT>
674.54

> <EXACT_MASS>
674.131156939

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
60.5253365097458

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-({[({[(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)ethyl]-4-methyl-1,3-thiazol-3-ium

> <ALOGPS_LOGP>
-1.44

> <JCHEM_LOGP>
-8.141981058654844

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.1930889460193037

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8615773569983176

> <JCHEM_PKA_STRONGEST_BASIC>
5.550255047727386

> <JCHEM_POLAR_SURFACE_AREA>
277.2799999999999

> <JCHEM_REFRACTIVITY>
154.56209999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-{2-[({[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]ethyl}-4-methyl-1,3-thiazol-3-ium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013647
     RDKit          3D
Adenosine thiamine diphosphate
 74 78  0  0  0  0  0  0  0  0999 V2000
   12.2112   -0.0271    1.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8768    0.4100    1.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2256    1.3846    1.7116 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0435    1.7810    1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4223    1.2260    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1053    1.7444   -0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9836    0.9092    0.2103 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.6810    1.0887    1.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4321   -0.0215    1.8015 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3281   -0.6785    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556   -1.7113   -0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -1.1708   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4057   -0.3435    0.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216    0.2948   -0.6622 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.5495    1.3970    0.2301 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597    1.0821   -2.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1415   -0.8569   -1.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4175   -1.9716    0.1735 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.8227   -3.2786   -0.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -2.2043    1.1147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6578   -1.4663    1.1735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5401   -0.6908    0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6954   -0.1965    1.3019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5146    0.5743    0.4834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7723    0.5710    1.0756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7612    0.6879    0.0229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5484    0.3283   -1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6653    0.5729   -1.9496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5792    1.0840   -1.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8849    1.5162   -1.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4627    1.4396   -2.5389 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5233    1.9815   -0.1766 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9476    2.0455    1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6720    1.6307    1.2132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0243    1.1630    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9357   -0.7908    1.7119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7333   -1.6177    0.9449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5252   -1.3317    1.8128 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3672   -2.5003    1.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3040    0.0230   -0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4662   -0.3235   -1.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1117    0.2400   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6235   -0.3843   -1.7131 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3269   -0.1365   -0.0255 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9190   -0.2008    0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1280   -0.9039    2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6402    0.8045    2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5174    2.5664    1.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9762    2.7952    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0653    1.8254   -1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1597    1.8032    2.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159   -2.4215    0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9337   -2.3523   -0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3392   -0.6122   -1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104   -2.0487   -1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312    1.8835   -1.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2072   -2.9755    1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0156    0.2038    0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9720   -1.2412   -0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3542    0.4514    2.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8801    1.3811    1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6458   -0.0908   -1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9917    1.8899   -3.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3511    0.9363   -2.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5442    2.4414    1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4203   -0.6790    2.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4199   -2.5508    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2406   -1.5249    2.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5734   -2.3785    0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827    0.4757   -2.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0266   -1.2780   -2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5117   -0.4540   -2.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4250   -1.4165   -1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4781    0.1976   -2.5554 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  1  0
  7  8  2  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
 10 40  2  0
 40 41  1  0
  5 42  1  0
 42 43  1  0
 42 44  2  0
 44  2  1  0
 40  7  1  0
 38 23  1  0
 35 26  1  0
 35 29  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  6 49  1  0
  6 50  1  0
  8 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 16 56  1  0
 20 57  1  0
 22 58  1  0
 22 59  1  0
 23 60  1  1
 25 61  1  1
 27 62  1  0
 31 63  1  0
 31 64  1  0
 33 65  1  0
 36 66  1  1
 37 67  1  0
 38 68  1  1
 39 69  1  0
 41 70  1  0
 41 71  1  0
 41 72  1  0
 43 73  1  0
 43 74  1  0
M  CHG  1   7   1
M  END

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      29.770 -23.328   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      28.230 -23.328   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      30.540 -21.994   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.460 -21.994   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      29.770 -20.661   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      28.230 -20.661   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      32.047 -21.674   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      32.208 -20.143   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      30.801 -19.516   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      30.481 -18.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.074 -17.384   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      31.511 -16.866   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      29.235 -15.852   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.741 -15.532   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.367 -14.125   0.000  0.00  0.00           C+0
HETATM   16  P   UNK     0      33.525 -12.557   0.000  0.00  0.00           P+0
HETATM   17  O   UNK     0      32.899 -13.964   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      32.118 -11.931   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      34.932 -13.184   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      34.152 -11.150   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      28.090 -14.822   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      27.740 -18.154   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      30.540 -24.662   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0      34.492  -8.999   0.000  0.00  0.00           O+0
HETATM   25  P   UNK     0      33.246  -9.905   0.000  0.00  0.00           P+0
HETATM   26  O   UNK     0      32.001 -10.810   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      32.341  -8.659   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      30.810  -8.820   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      29.905  -7.574   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      28.373  -7.735   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      27.603  -9.068   0.000  0.00  0.00           C+0
HETATM   32  S   UNK     0      27.343  -6.590   0.000  0.00  0.00           S+0
HETATM   33  N   UNK     0      26.097  -8.748   0.000  0.00  0.00           N+1
HETATM   34  C   UNK     0      25.936  -7.217   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      28.229 -10.475   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      24.952  -9.779   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      23.488  -9.303   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.343 -10.333   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      23.167  -7.797   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      20.879  -9.857   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0      21.703  -7.321   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      20.559  -8.351   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      19.094  -7.875   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      22.663 -11.840   0.000  0.00  0.00           N+0
CONECT    1    2    3   23                                                  
CONECT    2    1    4                                                       
CONECT    3    1    7    5                                                  
CONECT    4    2    6                                                       
CONECT    5    6    3    9                                                  
CONECT    6    4    5                                                       
CONECT    7    3    8                                                       
CONECT    8    7    9                                                       
CONECT    9    5    8   10                                                  
CONECT   10   11   12    9                                                  
CONECT   11   10   13   22                                                  
CONECT   12   10   14                                                       
CONECT   13   11   14   21                                                  
CONECT   14   12   13   15                                                  
CONECT   15   14   17                                                       
CONECT   16   17   18   19   20                                             
CONECT   17   16   15                                                       
CONECT   18   16                                                            
CONECT   19   16                                                            
CONECT   20   16   25                                                       
CONECT   21   13                                                            
CONECT   22   11                                                            
CONECT   23    1                                                            
CONECT   24   25                                                            
CONECT   25   26   20   27   24                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   31   32   29                                                  
CONECT   31   30   33   35                                                  
CONECT   32   30   34                                                       
CONECT   33   31   34   36                                                  
CONECT   34   32   33                                                       
CONECT   35   31                                                            
CONECT   36   33   37                                                       
CONECT   37   38   39   36                                                  
CONECT   38   37   40   44                                                  
CONECT   39   37   41                                                       
CONECT   40   38   42                                                       
CONECT   41   39   42                                                       
CONECT   42   40   41   43                                                  
CONECT   43   42                                                            
CONECT   44   38                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

COMPND    HMDB0013647
HETATM    1  C1  UNL     1      12.211  -0.027   1.587  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.877   0.410   1.060  1.00  0.00           C  
HETATM    3  N1  UNL     1      10.226   1.385   1.712  1.00  0.00           N  
HETATM    4  C3  UNL     1       9.044   1.781   1.254  1.00  0.00           C  
HETATM    5  C4  UNL     1       8.422   1.226   0.103  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.105   1.744  -0.273  1.00  0.00           C  
HETATM    7  N2  UNL     1       5.984   0.909   0.210  1.00  0.00           N1+
HETATM    8  C6  UNL     1       5.681   1.089   1.533  1.00  0.00           C  
HETATM    9  S1  UNL     1       4.432  -0.021   1.802  1.00  0.00           S  
HETATM   10  C7  UNL     1       4.328  -0.679   0.232  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.356  -1.711  -0.216  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.121  -1.171  -0.849  1.00  0.00           C  
HETATM   13  O1  UNL     1       1.406  -0.344   0.017  1.00  0.00           O  
HETATM   14  P1  UNL     1       0.022   0.295  -0.662  1.00  0.00           P  
HETATM   15  O2  UNL     1      -0.549   1.397   0.230  1.00  0.00           O  
HETATM   16  O3  UNL     1       0.460   1.082  -2.113  1.00  0.00           O  
HETATM   17  O4  UNL     1      -1.142  -0.857  -1.038  1.00  0.00           O  
HETATM   18  P2  UNL     1      -1.418  -1.972   0.174  1.00  0.00           P  
HETATM   19  O5  UNL     1      -1.823  -3.279  -0.477  1.00  0.00           O  
HETATM   20  O6  UNL     1      -0.009  -2.204   1.115  1.00  0.00           O  
HETATM   21  O7  UNL     1      -2.658  -1.466   1.174  1.00  0.00           O  
HETATM   22  C10 UNL     1      -3.540  -0.691   0.458  1.00  0.00           C  
HETATM   23  C11 UNL     1      -4.695  -0.196   1.302  1.00  0.00           C  
HETATM   24  O8  UNL     1      -5.515   0.574   0.483  1.00  0.00           O  
HETATM   25  C12 UNL     1      -6.772   0.571   1.076  1.00  0.00           C  
HETATM   26  N3  UNL     1      -7.761   0.688   0.023  1.00  0.00           N  
HETATM   27  C13 UNL     1      -7.548   0.328  -1.259  1.00  0.00           C  
HETATM   28  N4  UNL     1      -8.665   0.573  -1.950  1.00  0.00           N  
HETATM   29  C14 UNL     1      -9.579   1.084  -1.110  1.00  0.00           C  
HETATM   30  C15 UNL     1     -10.885   1.516  -1.255  1.00  0.00           C  
HETATM   31  N5  UNL     1     -11.463   1.440  -2.539  1.00  0.00           N  
HETATM   32  N6  UNL     1     -11.523   1.982  -0.177  1.00  0.00           N  
HETATM   33  C16 UNL     1     -10.948   2.046   1.039  1.00  0.00           C  
HETATM   34  N7  UNL     1      -9.672   1.631   1.213  1.00  0.00           N  
HETATM   35  C17 UNL     1      -9.024   1.163   0.139  1.00  0.00           C  
HETATM   36  C18 UNL     1      -6.936  -0.791   1.712  1.00  0.00           C  
HETATM   37  O9  UNL     1      -7.733  -1.618   0.945  1.00  0.00           O  
HETATM   38  C19 UNL     1      -5.525  -1.332   1.813  1.00  0.00           C  
HETATM   39  O10 UNL     1      -5.367  -2.500   1.070  1.00  0.00           O  
HETATM   40  C20 UNL     1       5.304   0.023  -0.440  1.00  0.00           C  
HETATM   41  C21 UNL     1       5.466  -0.323  -1.916  1.00  0.00           C  
HETATM   42  C22 UNL     1       9.112   0.240  -0.533  1.00  0.00           C  
HETATM   43  N8  UNL     1       8.624  -0.384  -1.713  1.00  0.00           N  
HETATM   44  N9  UNL     1      10.327  -0.136  -0.025  1.00  0.00           N  
HETATM   45  H1  UNL     1      12.919  -0.201   0.774  1.00  0.00           H  
HETATM   46  H2  UNL     1      12.128  -0.904   2.244  1.00  0.00           H  
HETATM   47  H3  UNL     1      12.640   0.805   2.217  1.00  0.00           H  
HETATM   48  H4  UNL     1       8.517   2.566   1.779  1.00  0.00           H  
HETATM   49  H5  UNL     1       6.976   2.795   0.096  1.00  0.00           H  
HETATM   50  H6  UNL     1       7.065   1.825  -1.367  1.00  0.00           H  
HETATM   51  H7  UNL     1       6.160   1.803   2.236  1.00  0.00           H  
HETATM   52  H8  UNL     1       3.116  -2.421   0.616  1.00  0.00           H  
HETATM   53  H9  UNL     1       3.934  -2.352  -0.943  1.00  0.00           H  
HETATM   54  H10 UNL     1       2.339  -0.612  -1.761  1.00  0.00           H  
HETATM   55  H11 UNL     1       1.510  -2.049  -1.168  1.00  0.00           H  
HETATM   56  H12 UNL     1       1.031   1.884  -1.931  1.00  0.00           H  
HETATM   57  H13 UNL     1      -0.207  -2.976   1.703  1.00  0.00           H  
HETATM   58  H14 UNL     1      -3.016   0.204   0.075  1.00  0.00           H  
HETATM   59  H15 UNL     1      -3.972  -1.241  -0.423  1.00  0.00           H  
HETATM   60  H16 UNL     1      -4.354   0.451   2.125  1.00  0.00           H  
HETATM   61  H17 UNL     1      -6.880   1.381   1.846  1.00  0.00           H  
HETATM   62  H18 UNL     1      -6.646  -0.091  -1.701  1.00  0.00           H  
HETATM   63  H19 UNL     1     -10.992   1.890  -3.338  1.00  0.00           H  
HETATM   64  H20 UNL     1     -12.351   0.936  -2.679  1.00  0.00           H  
HETATM   65  H21 UNL     1     -11.544   2.441   1.870  1.00  0.00           H  
HETATM   66  H22 UNL     1      -7.420  -0.679   2.701  1.00  0.00           H  
HETATM   67  H23 UNL     1      -7.420  -2.551   0.964  1.00  0.00           H  
HETATM   68  H24 UNL     1      -5.241  -1.525   2.855  1.00  0.00           H  
HETATM   69  H25 UNL     1      -5.573  -2.379   0.116  1.00  0.00           H  
HETATM   70  H26 UNL     1       6.083   0.476  -2.351  1.00  0.00           H  
HETATM   71  H27 UNL     1       6.027  -1.278  -2.006  1.00  0.00           H  
HETATM   72  H28 UNL     1       4.512  -0.454  -2.418  1.00  0.00           H  
HETATM   73  H29 UNL     1       8.425  -1.416  -1.696  1.00  0.00           H  
HETATM   74  H30 UNL     1       8.478   0.198  -2.555  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3    3   44
CONECT    3    4
CONECT    4    5    5   48
CONECT    5    6   42
CONECT    6    7   49   50
CONECT    7    8    8   40
CONECT    8    9   51
CONECT    9   10
CONECT   10   11   40   40
CONECT   11   12   52   53
CONECT   12   13   54   55
CONECT   13   14
CONECT   14   15   15   16   17
CONECT   16   56
CONECT   17   18
CONECT   18   19   19   20   21
CONECT   20   57
CONECT   21   22
CONECT   22   23   58   59
CONECT   23   24   38   60
CONECT   24   25
CONECT   25   26   36   61
CONECT   26   27   35
CONECT   27   28   28   62
CONECT   28   29
CONECT   29   30   30   35
CONECT   30   31   32
CONECT   31   63   64
CONECT   32   33   33
CONECT   33   34   65
CONECT   34   35   35
CONECT   36   37   38   66
CONECT   37   67
CONECT   38   39   68
CONECT   39   69
CONECT   40   41
CONECT   41   70   71   72
CONECT   42   43   44   44
CONECT   43   73   74
END

HMDB0013647
     RDKit          3D
Adenosine thiamine diphosphate
 74 78  0  0  0  0  0  0  0  0999 V2000
   12.2112   -0.0271    1.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8768    0.4100    1.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2256    1.3846    1.7116 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0435    1.7810    1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4223    1.2260    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1053    1.7444   -0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9836    0.9092    0.2103 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.6810    1.0887    1.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4321   -0.0215    1.8015 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3281   -0.6785    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556   -1.7113   -0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -1.1708   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4057   -0.3435    0.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216    0.2948   -0.6622 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.5495    1.3970    0.2301 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597    1.0821   -2.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1415   -0.8569   -1.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4175   -1.9716    0.1735 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.8227   -3.2786   -0.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -2.2043    1.1147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6578   -1.4663    1.1735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5401   -0.6908    0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6954   -0.1965    1.3019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5146    0.5743    0.4834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7723    0.5710    1.0756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7612    0.6879    0.0229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5484    0.3283   -1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6653    0.5729   -1.9496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5792    1.0840   -1.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8849    1.5162   -1.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4627    1.4396   -2.5389 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5233    1.9815   -0.1766 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9476    2.0455    1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6720    1.6307    1.2132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0243    1.1630    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9357   -0.7908    1.7119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7333   -1.6177    0.9449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5252   -1.3317    1.8128 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3672   -2.5003    1.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3040    0.0230   -0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4662   -0.3235   -1.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1117    0.2400   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6235   -0.3843   -1.7131 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3269   -0.1365   -0.0255 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9190   -0.2008    0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1280   -0.9039    2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6402    0.8045    2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5174    2.5664    1.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9762    2.7952    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0653    1.8254   -1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1597    1.8032    2.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159   -2.4215    0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9337   -2.3523   -0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3392   -0.6122   -1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104   -2.0487   -1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312    1.8835   -1.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2072   -2.9755    1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0156    0.2038    0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9720   -1.2412   -0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3542    0.4514    2.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8801    1.3811    1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6458   -0.0908   -1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9917    1.8899   -3.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3511    0.9363   -2.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5442    2.4414    1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4203   -0.6790    2.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4199   -2.5508    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2406   -1.5249    2.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5734   -2.3785    0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827    0.4757   -2.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0266   -1.2780   -2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5117   -0.4540   -2.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4250   -1.4165   -1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4781    0.1976   -2.5554 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  1  0
  7  8  2  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
 10 40  2  0
 40 41  1  0
  5 42  1  0
 42 43  1  0
 42 44  2  0
 44  2  1  0
 40  7  1  0
 38 23  1  0
 35 26  1  0
 35 29  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  6 49  1  0
  6 50  1  0
  8 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 16 56  1  0
 20 57  1  0
 22 58  1  0
 22 59  1  0
 23 60  1  1
 25 61  1  1
 27 62  1  0
 31 63  1  0
 31 64  1  0
 33 65  1  0
 36 66  1  1
 37 67  1  0
 38 68  1  1
 39 69  1  0
 41 70  1  0
 41 71  1  0
 41 72  1  0
 43 73  1  0
 43 74  1  0
M  CHG  1   7   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Adenosine thiamine diphosphoric acid	Generator

Chemical Formula

C₂₂H₃₀N₉O₁₀P₂S

Average Molecular Weight

674.54

Monoisotopic Molecular Weight

674.131156939

IUPAC Name

3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-({[({[(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)ethyl]-4-methyl-1,3-thiazol-3-ium

Traditional Name

3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-{2-[({[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]ethyl}-4-methyl-1,3-thiazol-3-ium

CAS Registry Number

Not Available

SMILES

CC1=C(CCOP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@@H](O)[C@H]2O)N2C=NC3=C2N=CN=C3N)SC=[N+]1CC1=CN=C(C)N=C1N

InChI Identifier

InChI=1S/C22H29N9O10P2S/c1-11-15(44-10-30(11)6-13-5-25-12(2)29-19(13)23)3-4-38-42(34,35)41-43(36,37)39-7-14-17(32)18(33)22(40-14)31-9-28-16-20(24)26-8-27-21(16)31/h5,8-10,14,17-18,22,32-33H,3-4,6-7H2,1-2H3,(H5-,23,24,25,26,27,29,34,35,36,37)/p+1/t14-,17+,18+,22-/m1/s1

InChI Key

YLSJMTRFGUMRTH-HPXJRWHBSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside diphosphates

Alternative Parents

Substituents

Purine ribonucleoside diphosphate
Purine ribonucleoside monophosphate
Thiamine-phosphate
Thiamine
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
4,5-disubstituted 1,3-thiazole
Aminopyrimidine
Monoalkyl phosphate
Alkyl phosphate
Pyrimidine
Monosaccharide
N-substituted imidazole
Imidolactam
Organic phosphoric acid derivative
Phosphoric acid ester
Thiazole
Tetrahydrofuran
Azole
Imidazole
Heteroaromatic compound
1,2-diol
Secondary alcohol
Organoheterocyclic compound
Azacycle
Oxacycle
Amine
Primary amine
Organic oxide
Alcohol
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0013647)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.46 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-8.1	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	5.55	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	277.28 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	154.56 m³·mol⁻¹	ChemAxon
Polarizability	60.53 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
DarkChem	[M+H]+	248.552	31661259
DarkChem	[M-H]-	232.253	31661259
DeepCCS	[M+H]+	232.785	30932474
DeepCCS	[M-H]-	230.89	30932474
DeepCCS	[M-2H]-	264.358	30932474
DeepCCS	[M+Na]+	238.692	30932474
AllCCS	[M+H]+	237.4	32859911
AllCCS	[M+H-H2O]+	236.8	32859911
AllCCS	[M+NH4]+	237.9	32859911
AllCCS	[M+Na]+	238.0	32859911
AllCCS	[M-H]-	220.4	32859911
AllCCS	[M+Na-2H]-	222.6	32859911
AllCCS	[M+HCOO]-	225.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Adenosine thiamine diphosphate	CC1=C(CCOP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@@H](O)[C@H]2O)N2C=NC3=C2N=CN=C3N)SC=[N+]1CC1=CN=C(C)N=C1N	5592.7	Standard polar	33892256
Adenosine thiamine diphosphate	CC1=C(CCOP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@@H](O)[C@H]2O)N2C=NC3=C2N=CN=C3N)SC=[N+]1CC1=CN=C(C)N=C1N	4096.1	Standard non polar	33892256
Adenosine thiamine diphosphate	CC1=C(CCOP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@@H](O)[C@H]2O)N2C=NC3=C2N=CN=C3N)SC=[N+]1CC1=CN=C(C)N=C1N	5754.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Adenosine thiamine diphosphate,3TMS,isomer #1	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=C2C)C(N)=N1	5208.0	Semi standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #1	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=C2C)C(N)=N1	4435.3	Standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #1	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=C2C)C(N)=N1	8876.3	Standard polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #10	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N[Si](C)(C)C)N=CN=C54)[C@@H](O[Si](C)(C)C)[C@H]3O)=C2C)C(N[Si](C)(C)C)=N1	5355.0	Semi standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #10	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N[Si](C)(C)C)N=CN=C54)[C@@H](O[Si](C)(C)C)[C@H]3O)=C2C)C(N[Si](C)(C)C)=N1	4623.6	Standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #10	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N[Si](C)(C)C)N=CN=C54)[C@@H](O[Si](C)(C)C)[C@H]3O)=C2C)C(N[Si](C)(C)C)=N1	8592.8	Standard polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #11	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C54)[C@@H](O[Si](C)(C)C)[C@H]3O)=C2C)C(N)=N1	5242.4	Semi standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #11	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C54)[C@@H](O[Si](C)(C)C)[C@H]3O)=C2C)C(N)=N1	4557.0	Standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #11	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C54)[C@@H](O[Si](C)(C)C)[C@H]3O)=C2C)C(N)=N1	8657.9	Standard polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #12	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@@H](O[Si](C)(C)C)[C@H]3O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	5233.4	Semi standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #12	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@@H](O[Si](C)(C)C)[C@H]3O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	4573.7	Standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #12	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@@H](O[Si](C)(C)C)[C@H]3O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	8739.5	Standard polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #13	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@@H](O)[C@H]3O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N1	5235.1	Semi standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #13	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@@H](O)[C@H]3O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N1	4454.0	Standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #13	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@@H](O)[C@H]3O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N1	8592.2	Standard polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #14	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N[Si](C)(C)C)N=CN=C54)[C@@H](O)[C@H]3O[Si](C)(C)C)=C2C)C(N)=N1	5285.8	Semi standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #14	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N[Si](C)(C)C)N=CN=C54)[C@@H](O)[C@H]3O[Si](C)(C)C)=C2C)C(N)=N1	4549.9	Standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #14	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N[Si](C)(C)C)N=CN=C54)[C@@H](O)[C@H]3O[Si](C)(C)C)=C2C)C(N)=N1	8518.9	Standard polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #15	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@@H](O)[C@H]3O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	5295.1	Semi standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #15	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@@H](O)[C@H]3O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	4499.0	Standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #15	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@@H](O)[C@H]3O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	8504.3	Standard polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #16	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N[Si](C)(C)C)N=CN=C54)[C@@H](O)[C@H]3O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N1	5282.1	Semi standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #16	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N[Si](C)(C)C)N=CN=C54)[C@@H](O)[C@H]3O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N1	4544.7	Standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #16	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N[Si](C)(C)C)N=CN=C54)[C@@H](O)[C@H]3O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N1	8525.8	Standard polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #17	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@@H](O)[C@H]3O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	5292.2	Semi standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #17	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@@H](O)[C@H]3O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	4493.5	Standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #17	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@@H](O)[C@H]3O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	8511.1	Standard polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #18	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N[Si](C)(C)C)N=CN=C54)[C@@H](O)[C@H]3O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	5357.4	Semi standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #18	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N[Si](C)(C)C)N=CN=C54)[C@@H](O)[C@H]3O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	4614.8	Standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #18	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N[Si](C)(C)C)N=CN=C54)[C@@H](O)[C@H]3O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	8579.3	Standard polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #19	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C54)[C@@H](O)[C@H]3O[Si](C)(C)C)=C2C)C(N)=N1	5252.7	Semi standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #19	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C54)[C@@H](O)[C@H]3O[Si](C)(C)C)=C2C)C(N)=N1	4550.4	Standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #19	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C54)[C@@H](O)[C@H]3O[Si](C)(C)C)=C2C)C(N)=N1	8640.4	Standard polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #2	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N1	5207.2	Semi standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #2	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N1	4430.3	Standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #2	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N1	8879.8	Standard polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #20	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@@H](O)[C@H]3O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	5241.5	Semi standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #20	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@@H](O)[C@H]3O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	4565.8	Standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #20	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@@H](O)[C@H]3O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	8722.2	Standard polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #21	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N[Si](C)(C)C)N=CN=C54)[C@@H](O)[C@H]3O)O[Si](C)(C)C)=C2C)C(N)=N1	5325.8	Semi standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #21	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N[Si](C)(C)C)N=CN=C54)[C@@H](O)[C@H]3O)O[Si](C)(C)C)=C2C)C(N)=N1	4588.0	Standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #21	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N[Si](C)(C)C)N=CN=C54)[C@@H](O)[C@H]3O)O[Si](C)(C)C)=C2C)C(N)=N1	8279.4	Standard polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #22	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@@H](O)[C@H]3O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	5336.1	Semi standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #22	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@@H](O)[C@H]3O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	4535.5	Standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #22	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@@H](O)[C@H]3O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	8265.2	Standard polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #23	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N[Si](C)(C)C)N=CN=C54)[C@@H](O)[C@H]3O)=C2C)C(N[Si](C)(C)C)=N1	5412.5	Semi standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #23	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N[Si](C)(C)C)N=CN=C54)[C@@H](O)[C@H]3O)=C2C)C(N[Si](C)(C)C)=N1	4641.7	Standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #23	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N[Si](C)(C)C)N=CN=C54)[C@@H](O)[C@H]3O)=C2C)C(N[Si](C)(C)C)=N1	8273.6	Standard polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #24	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C54)[C@@H](O)[C@H]3O)=C2C)C(N)=N1	5310.0	Semi standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #24	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C54)[C@@H](O)[C@H]3O)=C2C)C(N)=N1	4577.2	Standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #24	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C54)[C@@H](O)[C@H]3O)=C2C)C(N)=N1	8429.1	Standard polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #25	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@@H](O)[C@H]3O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	5288.5	Semi standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #25	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@@H](O)[C@H]3O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	4597.9	Standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #25	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@@H](O)[C@H]3O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	8519.9	Standard polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #26	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N[Si](C)(C)C)N=CN=C54)[C@@H](O)[C@H]3O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	5411.6	Semi standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #26	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N[Si](C)(C)C)N=CN=C54)[C@@H](O)[C@H]3O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	4638.0	Standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #26	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N[Si](C)(C)C)N=CN=C54)[C@@H](O)[C@H]3O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	8290.2	Standard polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #27	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C54)[C@@H](O)[C@H]3O)O[Si](C)(C)C)=C2C)C(N)=N1	5306.3	Semi standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #27	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C54)[C@@H](O)[C@H]3O)O[Si](C)(C)C)=C2C)C(N)=N1	4572.4	Standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #27	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C54)[C@@H](O)[C@H]3O)O[Si](C)(C)C)=C2C)C(N)=N1	8435.1	Standard polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #28	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@@H](O)[C@H]3O)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	5285.3	Semi standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #28	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@@H](O)[C@H]3O)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	4593.4	Standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #28	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@@H](O)[C@H]3O)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	8525.3	Standard polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #29	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C54)[C@@H](O)[C@H]3O)=C2C)C(N[Si](C)(C)C)=N1	5378.5	Semi standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #29	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C54)[C@@H](O)[C@H]3O)=C2C)C(N[Si](C)(C)C)=N1	4633.0	Standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #29	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C54)[C@@H](O)[C@H]3O)=C2C)C(N[Si](C)(C)C)=N1	8463.8	Standard polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #3	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N[Si](C)(C)C)N=CN=C54)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=C2C)C(N)=N1	5256.4	Semi standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #3	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N[Si](C)(C)C)N=CN=C54)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=C2C)C(N)=N1	4541.3	Standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #3	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N[Si](C)(C)C)N=CN=C54)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=C2C)C(N)=N1	8789.6	Standard polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #30	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N[Si](C)(C)C)N=CN=C54)[C@@H](O)[C@H]3O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	5354.4	Semi standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #30	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N[Si](C)(C)C)N=CN=C54)[C@@H](O)[C@H]3O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	4691.4	Standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #30	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N[Si](C)(C)C)N=CN=C54)[C@@H](O)[C@H]3O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	8575.3	Standard polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #4	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	5268.6	Semi standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #4	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	4490.1	Standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #4	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	8774.7	Standard polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #5	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@@H](O[Si](C)(C)C)[C@H]3O)O[Si](C)(C)C)=C2C)C(N)=N1	5226.8	Semi standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #5	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@@H](O[Si](C)(C)C)[C@H]3O)O[Si](C)(C)C)=C2C)C(N)=N1	4463.8	Standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #5	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@@H](O[Si](C)(C)C)[C@H]3O)O[Si](C)(C)C)=C2C)C(N)=N1	8601.5	Standard polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #6	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N[Si](C)(C)C)N=CN=C54)[C@@H](O[Si](C)(C)C)[C@H]3O)=C2C)C(N)=N1	5282.8	Semi standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #6	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N[Si](C)(C)C)N=CN=C54)[C@@H](O[Si](C)(C)C)[C@H]3O)=C2C)C(N)=N1	4558.9	Standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #6	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N[Si](C)(C)C)N=CN=C54)[C@@H](O[Si](C)(C)C)[C@H]3O)=C2C)C(N)=N1	8536.2	Standard polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #7	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@@H](O[Si](C)(C)C)[C@H]3O)=C2C)C(N[Si](C)(C)C)=N1	5291.8	Semi standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #7	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@@H](O[Si](C)(C)C)[C@H]3O)=C2C)C(N[Si](C)(C)C)=N1	4507.2	Standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #7	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@@H](O[Si](C)(C)C)[C@H]3O)=C2C)C(N[Si](C)(C)C)=N1	8521.5	Standard polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #8	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N[Si](C)(C)C)N=CN=C54)[C@@H](O[Si](C)(C)C)[C@H]3O)O[Si](C)(C)C)=C2C)C(N)=N1	5278.0	Semi standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #8	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N[Si](C)(C)C)N=CN=C54)[C@@H](O[Si](C)(C)C)[C@H]3O)O[Si](C)(C)C)=C2C)C(N)=N1	4553.7	Standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #8	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N[Si](C)(C)C)N=CN=C54)[C@@H](O[Si](C)(C)C)[C@H]3O)O[Si](C)(C)C)=C2C)C(N)=N1	8541.5	Standard polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #9	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@@H](O[Si](C)(C)C)[C@H]3O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	5288.1	Semi standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #9	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@@H](O[Si](C)(C)C)[C@H]3O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	4501.4	Standard non polar	33892256
Adenosine thiamine diphosphate,3TMS,isomer #9	CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@@H](O[Si](C)(C)C)[C@H]3O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	8526.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine thiamine diphosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-05ds-1334912000-6afb19cdb152ec9e1111	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine thiamine diphosphate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine thiamine diphosphate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine thiamine diphosphate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine thiamine diphosphate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine thiamine diphosphate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine thiamine diphosphate GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine thiamine diphosphate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine thiamine diphosphate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine thiamine diphosphate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine thiamine diphosphate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine thiamine diphosphate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine thiamine diphosphate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine thiamine diphosphate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine thiamine diphosphate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine thiamine diphosphate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine thiamine diphosphate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine thiamine diphosphate GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine thiamine diphosphate GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine thiamine diphosphate GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine thiamine diphosphate GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine thiamine diphosphate GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine thiamine diphosphate GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine thiamine diphosphate GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine thiamine diphosphate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine thiamine diphosphate 10V, Positive-QTOF	splash10-000j-0951402000-d9546222a2aaa608269b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine thiamine diphosphate 20V, Positive-QTOF	splash10-000i-0941000000-4edc21c0d9c9ff6ad34b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine thiamine diphosphate 40V, Positive-QTOF	splash10-000i-0900000000-b45d82c73269367e0a44	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine thiamine diphosphate 10V, Positive-QTOF	splash10-00dr-0901004000-f064ad20ea81269c9fca	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine thiamine diphosphate 20V, Positive-QTOF	splash10-0079-0921022000-590a3c3a2f5cc127b2ad	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine thiamine diphosphate 40V, Positive-QTOF	splash10-00dr-1900000000-698df0e55cf107973e99	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029617

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Adenosine thiamine diphosphate

METLIN ID

Not Available

PubChem Compound

53481915

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

Frederich M, Delvaux D, Gigliobianco T, Gangolf M, Dive G, Mazzucchelli G, Elias B, De Pauw E, Angenot L, Wins P, Bettendorff L: Thiaminylated adenine nucleotides. Chemical synthesis, structural characterization and natural occurrence. FEBS J. 2009 Jun;276(12):3256-68. doi: 10.1111/j.1742-4658.2009.07040.x. Epub 2009 Apr 29. [PubMed:19438713 ]

Showing metabocard for Adenosine thiamine diphosphate (HMDB0013647)

MOL for HMDB0013647 (Adenosine thiamine diphosphate)

3D MOL for HMDB0013647 (Adenosine thiamine diphosphate)

3D SDF for HMDB0013647 (Adenosine thiamine diphosphate)

3D-SDF for HMDB0013647 (Adenosine thiamine diphosphate)

PDB for HMDB0013647 (Adenosine thiamine diphosphate)

3D PDB for HMDB0013647 (Adenosine thiamine diphosphate)

SMILES for HMDB0013647 (Adenosine thiamine diphosphate)

INCHI for HMDB0013647 (Adenosine thiamine diphosphate)

Structure for HMDB0013647 (Adenosine thiamine diphosphate)

3D Structure for HMDB0013647 (Adenosine thiamine diphosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra