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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

enzymes (2) Show 2 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 15:46:10 UTC

HMDB ID

HMDB0001328

Secondary Accession Numbers

HMDB01328

Metabolite Identification

Common Name

dTDP-D-glucose

Description

Deoxythymidine diphosphate-glucose is an intermediate in the nucleotide sugar metabolism pathway (KEGG). It is a substrate for the enzyme dTDP-D-glucose 4,6-dehydratase which catalyzes the reaction: dTDP-glucose = dTDP-4-dehydro-6-deoxy-D-glucose + H2O.

Structure

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


  Mrv1652309092000232D          

 36 38  0  0  0  0            999 V2000
 9995.5529 9998.4494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.121910000.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.552910001.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0311 9999.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5233 9997.8272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7455 9999.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.4604 9999.6859    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10001.3741 9999.1639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.047910000.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.872910000.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.2857 9999.6879    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10003.0014 9999.2765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.873210000.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.698210000.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.4287 9998.4535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.428710001.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.8580 9999.2765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.144310002.1627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.858010000.9273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.551510000.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.837010000.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.8370 9999.6862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5515 9999.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2660 9999.6862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.266010000.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.6452 9999.7683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9778 9999.2833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.2327 9998.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0577 9998.4987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.3126 9999.2833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10004.429310000.9259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.714810000.5134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.7148 9999.6883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10004.4293 9999.2759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10005.1438 9999.6883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10005.143810000.5134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 16 18  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  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
  1 23  2  0  0  0  0
 21  2  2  0  0  0  0
 20  3  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 24  1  6  0  0  0
 30  4  1  6  0  0  0
 29  5  1  1  0  0  0
 31 36  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 12  1  1  0  0  0
 34 15  1  1  0  0  0
 31 16  1  6  0  0  0
 35 17  1  6  0  0  0
 36 19  1  1  0  0  0
M  END

HMDB0001328
     RDKit          3D
dTDP-D-glucose
 62 64  0  0  0  0  0  0  0  0999 V2000
    9.3255   -0.0416   -1.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4138   -0.1154   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0698    0.1542   -0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2379    0.0929    0.5810 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8473    0.3887    0.3569 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2979   -0.3233   -0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7918   -0.2462   -0.5846 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2685    0.7849   -1.3313 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7464    0.0810    0.8767 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7432   -0.7969    1.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4990   -0.5511    1.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6956   -1.5027    1.8111 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.2807   -2.9455    1.6293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860   -1.1263    3.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1899   -1.2978    1.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2795    0.1039    0.1639 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.0928    0.9904    0.3245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3699   -0.4000   -1.4676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7076    0.9550    0.4779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7776    0.4799   -0.2799 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7803   -0.0462    0.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0502    0.1813    0.0479 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9477   -0.9000    0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9290   -0.8605    2.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2405    0.1082   -1.4275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4700    0.7415   -1.7224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1907    0.7961   -2.2297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4155   -0.1771   -2.8657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2579    1.5201   -1.2687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8895    2.5855   -0.6825 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0319   -0.1094    1.3767 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7173   -0.2405    1.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8891   -0.2811    2.7478 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0235   -0.5056    1.9535 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8814   -0.4516    0.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0995   -0.7041    1.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6918   -0.0833   -2.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9885   -0.9224   -1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8787    0.9206   -1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6816    0.4238   -1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6765    1.4737    0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6390   -1.3776   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529    0.1974   -1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3170   -1.2198   -0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468    1.5620   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4813    1.1407    1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303   -1.8571    1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6930   -0.4968    2.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413   -0.5435    3.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9035    0.2222   -2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3675   -0.3648   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4815    1.1504    0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9641   -0.8772    0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5151   -1.8978    0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3545   -0.1058    2.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3740   -0.9436   -1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5038    1.6191   -1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5870    1.4766   -3.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5739   -1.0825   -2.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3463    1.8459   -1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2436    3.3284   -0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3454   -0.7575    2.9149 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
  9 31  1  0
  4 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
 35  2  1  0
 31  5  1  0
 29 20  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  5 41  1  6
  6 42  1  0
  6 43  1  0
  7 44  1  1
  8 45  1  0
  9 46  1  6
 10 47  1  0
 10 48  1  0
 14 49  1  0
 18 50  1  0
 20 51  1  6
 22 52  1  1
 23 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  6
 26 57  1  0
 27 58  1  6
 28 59  1  0
 29 60  1  6
 30 61  1  0
 34 62  1  0
M  END


  Mrv1652309092000232D          

 36 38  0  0  0  0            999 V2000
 9995.5529 9998.4494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.121910000.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.552910001.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0311 9999.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5233 9997.8272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7455 9999.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.4604 9999.6859    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10001.3741 9999.1639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.047910000.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.872910000.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.2857 9999.6879    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10003.0014 9999.2765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.873210000.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.698210000.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.4287 9998.4535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.428710001.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.8580 9999.2765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.144310002.1627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.858010000.9273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.551510000.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.837010000.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.8370 9999.6862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5515 9999.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2660 9999.6862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.266010000.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.6452 9999.7683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9778 9999.2833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.2327 9998.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0577 9998.4987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.3126 9999.2833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10004.429310000.9259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.714810000.5134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.7148 9999.6883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10004.4293 9999.2759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10005.1438 9999.6883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10005.143810000.5134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 16 18  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  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
  1 23  2  0  0  0  0
 21  2  2  0  0  0  0
 20  3  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 24  1  6  0  0  0
 30  4  1  6  0  0  0
 29  5  1  1  0  0  0
 31 36  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 12  1  1  0  0  0
 34 15  1  1  0  0  0
 31 16  1  6  0  0  0
 35 17  1  6  0  0  0
 36 19  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0001328

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8+,9+,10+,11+,12-,13+,15+/m0/s1

> <INCHI_KEY>
YSYKRGRSMLTJNL-URARBOGNSA-N

> <FORMULA>
C16H26N2O16P2

> <MOLECULAR_WEIGHT>
564.329

> <EXACT_MASS>
564.075755818

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
46.655311405153725

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[hydroxy({[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy}({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-3.7004195263333335

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1763333991701703

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7326050330379097

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810995834520586

> <JCHEM_POLAR_SURFACE_AREA>
271.30999999999995

> <JCHEM_REFRACTIVITY>
109.30219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dtdp-glucose

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001328
     RDKit          3D
dTDP-D-glucose
 62 64  0  0  0  0  0  0  0  0999 V2000
    9.3255   -0.0416   -1.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4138   -0.1154   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0698    0.1542   -0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2379    0.0929    0.5810 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8473    0.3887    0.3569 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2979   -0.3233   -0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7918   -0.2462   -0.5846 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2685    0.7849   -1.3313 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7464    0.0810    0.8767 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7432   -0.7969    1.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4990   -0.5511    1.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6956   -1.5027    1.8111 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.2807   -2.9455    1.6293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860   -1.1263    3.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1899   -1.2978    1.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2795    0.1039    0.1639 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.0928    0.9904    0.3245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3699   -0.4000   -1.4676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7076    0.9550    0.4779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7776    0.4799   -0.2799 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7803   -0.0462    0.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0502    0.1813    0.0479 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9477   -0.9000    0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9290   -0.8605    2.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2405    0.1082   -1.4275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4700    0.7415   -1.7224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1907    0.7961   -2.2297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4155   -0.1771   -2.8657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2579    1.5201   -1.2687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8895    2.5855   -0.6825 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0319   -0.1094    1.3767 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7173   -0.2405    1.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8891   -0.2811    2.7478 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0235   -0.5056    1.9535 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8814   -0.4516    0.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0995   -0.7041    1.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6918   -0.0833   -2.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9885   -0.9224   -1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8787    0.9206   -1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6816    0.4238   -1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6765    1.4737    0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6390   -1.3776   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529    0.1974   -1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3170   -1.2198   -0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468    1.5620   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4813    1.1407    1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303   -1.8571    1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6930   -0.4968    2.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413   -0.5435    3.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9035    0.2222   -2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3675   -0.3648   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4815    1.1504    0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9641   -0.8772    0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5151   -1.8978    0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3545   -0.1058    2.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3740   -0.9436   -1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5038    1.6191   -1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5870    1.4766   -3.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5739   -1.0825   -2.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3463    1.8459   -1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2436    3.3284   -0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3454   -0.7575    2.9149 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
  9 31  1  0
  4 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
 35  2  1  0
 31  5  1  0
 29 20  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  5 41  1  6
  6 42  1  0
  6 43  1  0
  7 44  1  1
  8 45  1  0
  9 46  1  6
 10 47  1  0
 10 48  1  0
 14 49  1  0
 18 50  1  0
 20 51  1  6
 22 52  1  1
 23 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  6
 26 57  1  0
 27 58  1  6
 28 59  1  0
 29 60  1  6
 30 61  1  0
 34 62  1  0
M  END

HEADER    PROTEIN                                 09-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-20         0                                  
HETATM    1  O   UNK     0    8658.3658663.772   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0    8655.6948668.394   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0    8658.3658669.934   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8664.8588666.080   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8663.9108662.611   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8666.1928665.312   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0    8667.5268666.080   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0    8669.2328665.106   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8666.7568667.416   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8668.2968667.416   0.000  0.00  0.00           O+0
HETATM   11  P   UNK     0    8670.9338666.084   0.000  0.00  0.00           P+0
HETATM   12  O   UNK     0    8672.2698665.316   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8670.1638667.424   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    8671.7038667.424   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    8674.9348663.780   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0    8674.9348669.938   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0    8677.6028665.316   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0    8676.2698670.704   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0    8677.6028668.398   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0    8658.3638668.391   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8657.0298667.621   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0    8657.0298666.081   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0    8658.3638665.311   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0    8659.6978666.081   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0    8659.6978667.621   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0    8662.2718666.234   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0    8661.0258665.329   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8661.5018663.864   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8663.0418663.864   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8663.5178665.329   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8674.9358668.395   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0    8673.6018667.625   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0    8673.6018666.085   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8674.9358665.315   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8676.2688666.085   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8676.2688667.625   0.000  0.00  0.00           C+0
CONECT    1   23                                                            
CONECT    2   21                                                            
CONECT    3   20                                                            
CONECT    4    6   30                                                       
CONECT    5   29                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7   11                                                       
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    8   12   13   14                                             
CONECT   12   11   33                                                       
CONECT   13   11                                                            
CONECT   14   11                                                            
CONECT   15   34                                                            
CONECT   16   18   31                                                       
CONECT   17   35                                                            
CONECT   18   16                                                            
CONECT   19   36                                                            
CONECT   20   21   25    3                                                  
CONECT   21   20   22    2                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24    1                                                  
CONECT   24   23   25   27                                                  
CONECT   25   20   24                                                       
CONECT   26   27   30                                                       
CONECT   27   28   26   24                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30    5                                                  
CONECT   30   29   26    4                                                  
CONECT   31   36   32   16                                                  
CONECT   32   31   33                                                       
CONECT   33   34   32   12                                                  
CONECT   34   33   35   15                                                  
CONECT   35   34   36   17                                                  
CONECT   36   31   35   19                                                  
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

COMPND    HMDB0001328
HETATM    1  C1  UNL     1       9.325  -0.042  -1.511  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.414  -0.115  -0.330  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.070   0.154  -0.466  1.00  0.00           C  
HETATM    4  N1  UNL     1       6.238   0.093   0.581  1.00  0.00           N  
HETATM    5  C4  UNL     1       4.847   0.389   0.357  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.298  -0.323  -0.855  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.792  -0.246  -0.585  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.268   0.785  -1.331  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.746   0.081   0.877  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.743  -0.797   1.601  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.499  -0.551   1.050  1.00  0.00           O  
HETATM   12  P1  UNL     1      -0.696  -1.503   1.811  1.00  0.00           P  
HETATM   13  O3  UNL     1      -0.281  -2.946   1.629  1.00  0.00           O  
HETATM   14  O4  UNL     1      -0.686  -1.126   3.457  1.00  0.00           O  
HETATM   15  O5  UNL     1      -2.190  -1.298   1.099  1.00  0.00           O  
HETATM   16  P2  UNL     1      -2.280   0.104   0.164  1.00  0.00           P  
HETATM   17  O6  UNL     1      -1.093   0.990   0.325  1.00  0.00           O  
HETATM   18  O7  UNL     1      -2.370  -0.400  -1.468  1.00  0.00           O  
HETATM   19  O8  UNL     1      -3.708   0.955   0.478  1.00  0.00           O  
HETATM   20  C9  UNL     1      -4.778   0.480  -0.280  1.00  0.00           C  
HETATM   21  O9  UNL     1      -5.780  -0.046   0.490  1.00  0.00           O  
HETATM   22  C10 UNL     1      -7.050   0.181   0.048  1.00  0.00           C  
HETATM   23  C11 UNL     1      -7.948  -0.900   0.666  1.00  0.00           C  
HETATM   24  O10 UNL     1      -7.929  -0.861   2.041  1.00  0.00           O  
HETATM   25  C12 UNL     1      -7.241   0.108  -1.427  1.00  0.00           C  
HETATM   26  O11 UNL     1      -8.470   0.741  -1.722  1.00  0.00           O  
HETATM   27  C13 UNL     1      -6.191   0.796  -2.230  1.00  0.00           C  
HETATM   28  O12 UNL     1      -5.416  -0.177  -2.866  1.00  0.00           O  
HETATM   29  C14 UNL     1      -5.258   1.520  -1.269  1.00  0.00           C  
HETATM   30  O13 UNL     1      -5.889   2.586  -0.682  1.00  0.00           O  
HETATM   31  O14 UNL     1       4.032  -0.109   1.377  1.00  0.00           O  
HETATM   32  C15 UNL     1       6.717  -0.240   1.806  1.00  0.00           C  
HETATM   33  O15 UNL     1       5.889  -0.281   2.748  1.00  0.00           O  
HETATM   34  N2  UNL     1       8.024  -0.506   1.953  1.00  0.00           N  
HETATM   35  C16 UNL     1       8.881  -0.452   0.919  1.00  0.00           C  
HETATM   36  O16 UNL     1      10.100  -0.704   1.082  1.00  0.00           O  
HETATM   37  H1  UNL     1       8.692  -0.083  -2.422  1.00  0.00           H  
HETATM   38  H2  UNL     1       9.989  -0.922  -1.551  1.00  0.00           H  
HETATM   39  H3  UNL     1       9.879   0.921  -1.521  1.00  0.00           H  
HETATM   40  H4  UNL     1       6.682   0.424  -1.456  1.00  0.00           H  
HETATM   41  H5  UNL     1       4.676   1.474   0.208  1.00  0.00           H  
HETATM   42  H6  UNL     1       4.639  -1.378  -0.873  1.00  0.00           H  
HETATM   43  H7  UNL     1       4.553   0.197  -1.807  1.00  0.00           H  
HETATM   44  H8  UNL     1       2.317  -1.220  -0.817  1.00  0.00           H  
HETATM   45  H9  UNL     1       2.047   1.562  -0.772  1.00  0.00           H  
HETATM   46  H10 UNL     1       2.481   1.141   1.060  1.00  0.00           H  
HETATM   47  H11 UNL     1       2.030  -1.857   1.583  1.00  0.00           H  
HETATM   48  H12 UNL     1       1.693  -0.497   2.667  1.00  0.00           H  
HETATM   49  H13 UNL     1      -1.441  -0.544   3.668  1.00  0.00           H  
HETATM   50  H14 UNL     1      -1.903   0.222  -2.065  1.00  0.00           H  
HETATM   51  H15 UNL     1      -4.367  -0.365  -0.906  1.00  0.00           H  
HETATM   52  H16 UNL     1      -7.481   1.150   0.434  1.00  0.00           H  
HETATM   53  H17 UNL     1      -8.964  -0.877   0.226  1.00  0.00           H  
HETATM   54  H18 UNL     1      -7.515  -1.898   0.365  1.00  0.00           H  
HETATM   55  H19 UNL     1      -7.354  -0.106   2.325  1.00  0.00           H  
HETATM   56  H20 UNL     1      -7.374  -0.944  -1.784  1.00  0.00           H  
HETATM   57  H21 UNL     1      -8.504   1.619  -1.243  1.00  0.00           H  
HETATM   58  H22 UNL     1      -6.587   1.477  -3.006  1.00  0.00           H  
HETATM   59  H23 UNL     1      -5.574  -1.082  -2.465  1.00  0.00           H  
HETATM   60  H24 UNL     1      -4.346   1.846  -1.842  1.00  0.00           H  
HETATM   61  H25 UNL     1      -5.244   3.328  -0.458  1.00  0.00           H  
HETATM   62  H26 UNL     1       8.345  -0.757   2.915  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    3   35
CONECT    3    4   40
CONECT    4    5   32
CONECT    5    6   31   41
CONECT    6    7   42   43
CONECT    7    8    9   44
CONECT    8   45
CONECT    9   10   31   46
CONECT   10   11   47   48
CONECT   11   12
CONECT   12   13   13   14   15
CONECT   14   49
CONECT   15   16
CONECT   16   17   17   18   19
CONECT   18   50
CONECT   19   20
CONECT   20   21   29   51
CONECT   21   22
CONECT   22   23   25   52
CONECT   23   24   53   54
CONECT   24   55
CONECT   25   26   27   56
CONECT   26   57
CONECT   27   28   29   58
CONECT   28   59
CONECT   29   30   60
CONECT   30   61
CONECT   32   33   33   34
CONECT   34   35   62
CONECT   35   36   36
END

HMDB0001328
     RDKit          3D
dTDP-D-glucose
 62 64  0  0  0  0  0  0  0  0999 V2000
    9.3255   -0.0416   -1.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4138   -0.1154   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0698    0.1542   -0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2379    0.0929    0.5810 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8473    0.3887    0.3569 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2979   -0.3233   -0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7918   -0.2462   -0.5846 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2685    0.7849   -1.3313 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7464    0.0810    0.8767 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7432   -0.7969    1.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4990   -0.5511    1.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6956   -1.5027    1.8111 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.2807   -2.9455    1.6293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860   -1.1263    3.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1899   -1.2978    1.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2795    0.1039    0.1639 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.0928    0.9904    0.3245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3699   -0.4000   -1.4676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7076    0.9550    0.4779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7776    0.4799   -0.2799 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7803   -0.0462    0.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0502    0.1813    0.0479 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9477   -0.9000    0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9290   -0.8605    2.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2405    0.1082   -1.4275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4700    0.7415   -1.7224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1907    0.7961   -2.2297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4155   -0.1771   -2.8657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2579    1.5201   -1.2687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8895    2.5855   -0.6825 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0319   -0.1094    1.3767 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7173   -0.2405    1.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8891   -0.2811    2.7478 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0235   -0.5056    1.9535 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8814   -0.4516    0.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0995   -0.7041    1.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6918   -0.0833   -2.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9885   -0.9224   -1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8787    0.9206   -1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6816    0.4238   -1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6765    1.4737    0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6390   -1.3776   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529    0.1974   -1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3170   -1.2198   -0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468    1.5620   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4813    1.1407    1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303   -1.8571    1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6930   -0.4968    2.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413   -0.5435    3.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9035    0.2222   -2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3675   -0.3648   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4815    1.1504    0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9641   -0.8772    0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5151   -1.8978    0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3545   -0.1058    2.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3740   -0.9436   -1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5038    1.6191   -1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5870    1.4766   -3.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5739   -1.0825   -2.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3463    1.8459   -1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2436    3.3284   -0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3454   -0.7575    2.9149 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
  9 31  1  0
  4 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
 35  2  1  0
 31  5  1  0
 29 20  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  5 41  1  6
  6 42  1  0
  6 43  1  0
  7 44  1  1
  8 45  1  0
  9 46  1  6
 10 47  1  0
 10 48  1  0
 14 49  1  0
 18 50  1  0
 20 51  1  6
 22 52  1  1
 23 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  6
 26 57  1  0
 27 58  1  6
 28 59  1  0
 29 60  1  6
 30 61  1  0
 34 62  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
dTDP-D-Glucose	ChEBI
DTDPglucose	ChEBI
dTDP-alpha-D-Glucose	Kegg
dTDP-a-D-Glucose	Generator
dTDP-Α-D-glucose	Generator
2'Deoxy-thymidine-5'-diphospho-a-D-glucose	Generator
2'Deoxy-thymidine-5'-diphospho-α-D-glucose	Generator
Deoxythymidine diphosphate-glucose	MeSH
TDP-D-glucose	HMDB
TDP-Glc	HMDB
TDP-alpha-D-glucose	HMDB
TDP-glucose	HMDB
TDP-α-D-glucose	HMDB
TDPG	HMDB
Thymidine 5'-diphosphate-D-glucose	HMDB
Thymidine 5'-diphosphoglucose	HMDB
Thymidine 5'-pyrophosphate alpha-D-glucosyl ester	HMDB
Thymidine 5'-pyrophosphate α-D-glucosyl ester	HMDB
Thymidine 5’-diphosphate-D-glucose	HMDB
Thymidine 5’-diphosphoglucose	HMDB
Thymidine 5’-pyrophosphate α-D-glucosyl ester	HMDB
Thymidine diphosphate alpha-D-glucose	HMDB
Thymidine diphosphate α-D-glucose	HMDB
Thymidine pyrophosphate alpha-D-glucopyranosyl ester	HMDB
Thymidine pyrophosphate α-D-glucopyranosyl ester	HMDB
alpha-D-Glucose-1-TDP	HMDB
α-D-Glucose-1-TDP	HMDB

Chemical Formula

C₁₆H₂₆N₂O₁₆P₂

Average Molecular Weight

564.329

Monoisotopic Molecular Weight

564.075755818

IUPAC Name

{[hydroxy({[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy}({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphinic acid

Traditional Name

dtdp-glucose

CAS Registry Number

2196-62-5

SMILES

CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)NC1=O

InChI Identifier

InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8+,9+,10+,11+,12-,13+,15+/m0/s1

InChI Key

YSYKRGRSMLTJNL-URARBOGNSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleotides

Sub Class

Pyrimidine nucleotide sugars

Direct Parent

Pyrimidine nucleotide sugars

Alternative Parents

Substituents

Pyrimidine nucleotide sugar
Pyrimidine 2'-deoxyribonucleoside diphosphate
Pentose phosphate
Monosaccharide phosphate
Organic pyrophosphate
Monoalkyl phosphate
Pyrimidone
Hydropyrimidine
Phosphoric acid ester
Monosaccharide
Organic phosphoric acid derivative
Oxane
Alkyl phosphate
Pyrimidine
Heteroaromatic compound
Vinylogous amide
Tetrahydrofuran
Urea
Lactam
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Organooxygen compound
Organonitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Primary alcohol
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

dTDP-sugar (CHEBI:15700 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0001328)

Source

Endogenous

Endogenous (HMDB: HMDB0001328)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Starch and Sucrose Metabolism (PathBank: SMP0000958)
Secondary Metabolites: Enterobacterial Common Antigen Biosynthesis (PathBank: SMP0000975)
Secondary Metabolites: Enterobacterial Common Antigen Biosynthesis 2 (PathBank: SMP0002059)
O-Antigen Building Blocks Biosynthesis (PathBank: SMP0002101)

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	11.2 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-3.7	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	1.73	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	271.31 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	109.3 m³·mol⁻¹	ChemAxon
Polarizability	46.66 Å³	ChemAxon
Number of Rings	3	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]+	189.404	30932474
DeepCCS	[M-H]-	187.581	30932474
DeepCCS	[M-2H]-	221.152	30932474
DeepCCS	[M+Na]+	195.012	30932474
AllCCS	[M+H]+	213.8	32859911
AllCCS	[M+H-H2O]+	212.4	32859911
AllCCS	[M+NH4]+	215.0	32859911
AllCCS	[M+Na]+	215.4	32859911
AllCCS	[M-H]-	209.2	32859911
AllCCS	[M+Na-2H]-	210.5	32859911
AllCCS	[M+HCOO]-	212.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
dTDP-D-glucose	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)NC1=O	4682.6	Standard polar	33892256
dTDP-D-glucose	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)NC1=O	3288.9	Standard non polar	33892256
dTDP-D-glucose	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)NC1=O	4756.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
dTDP-D-glucose,1TMS,isomer #1	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)[NH]C1=O	4211.4	Semi standard non polar	33892256
dTDP-D-glucose,1TMS,isomer #2	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)[NH]C1=O	4144.4	Semi standard non polar	33892256
dTDP-D-glucose,1TMS,isomer #3	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O2)C(=O)[NH]C1=O	4128.2	Semi standard non polar	33892256
dTDP-D-glucose,1TMS,isomer #4	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C(=O)[NH]C1=O	4109.0	Semi standard non polar	33892256
dTDP-D-glucose,1TMS,isomer #5	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C(=O)[NH]C1=O	4138.8	Semi standard non polar	33892256
dTDP-D-glucose,1TMS,isomer #6	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)[NH]C1=O	4277.9	Semi standard non polar	33892256
dTDP-D-glucose,1TMS,isomer #7	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	4284.0	Semi standard non polar	33892256
dTDP-D-glucose,1TMS,isomer #8	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)N([Si](C)(C)C)C1=O	4281.7	Semi standard non polar	33892256
dTDP-D-glucose,2TMS,isomer #1	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)[NH]C1=O	4053.2	Semi standard non polar	33892256
dTDP-D-glucose,2TMS,isomer #10	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C(=O)[NH]C1=O	4003.0	Semi standard non polar	33892256
dTDP-D-glucose,2TMS,isomer #11	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)[NH]C1=O	4090.3	Semi standard non polar	33892256
dTDP-D-glucose,2TMS,isomer #12	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	4095.1	Semi standard non polar	33892256
dTDP-D-glucose,2TMS,isomer #13	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)N([Si](C)(C)C)C1=O	4136.0	Semi standard non polar	33892256
dTDP-D-glucose,2TMS,isomer #14	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C(=O)[NH]C1=O	3969.7	Semi standard non polar	33892256
dTDP-D-glucose,2TMS,isomer #15	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3980.1	Semi standard non polar	33892256
dTDP-D-glucose,2TMS,isomer #16	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O2)C(=O)[NH]C1=O	4079.0	Semi standard non polar	33892256
dTDP-D-glucose,2TMS,isomer #17	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	4081.6	Semi standard non polar	33892256
dTDP-D-glucose,2TMS,isomer #18	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O2)C(=O)N([Si](C)(C)C)C1=O	4125.7	Semi standard non polar	33892256
dTDP-D-glucose,2TMS,isomer #19	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3987.8	Semi standard non polar	33892256
dTDP-D-glucose,2TMS,isomer #2	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O2)C(=O)[NH]C1=O	4029.1	Semi standard non polar	33892256
dTDP-D-glucose,2TMS,isomer #20	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C(=O)[NH]C1=O	4058.6	Semi standard non polar	33892256
dTDP-D-glucose,2TMS,isomer #21	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	4060.7	Semi standard non polar	33892256
dTDP-D-glucose,2TMS,isomer #22	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C(=O)N([Si](C)(C)C)C1=O	4100.8	Semi standard non polar	33892256
dTDP-D-glucose,2TMS,isomer #23	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C(=O)[NH]C1=O	4078.8	Semi standard non polar	33892256
dTDP-D-glucose,2TMS,isomer #24	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	4083.7	Semi standard non polar	33892256
dTDP-D-glucose,2TMS,isomer #25	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	4125.4	Semi standard non polar	33892256
dTDP-D-glucose,2TMS,isomer #26	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	4201.0	Semi standard non polar	33892256
dTDP-D-glucose,2TMS,isomer #27	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)N([Si](C)(C)C)C1=O	4228.3	Semi standard non polar	33892256
dTDP-D-glucose,2TMS,isomer #28	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	4233.3	Semi standard non polar	33892256
dTDP-D-glucose,2TMS,isomer #3	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C(=O)[NH]C1=O	4013.4	Semi standard non polar	33892256
dTDP-D-glucose,2TMS,isomer #4	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C(=O)[NH]C1=O	4036.5	Semi standard non polar	33892256
dTDP-D-glucose,2TMS,isomer #5	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)[NH]C1=O	4147.9	Semi standard non polar	33892256
dTDP-D-glucose,2TMS,isomer #6	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	4154.6	Semi standard non polar	33892256
dTDP-D-glucose,2TMS,isomer #7	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)N([Si](C)(C)C)C1=O	4194.9	Semi standard non polar	33892256
dTDP-D-glucose,2TMS,isomer #8	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O2)C(=O)[NH]C1=O	4007.5	Semi standard non polar	33892256
dTDP-D-glucose,2TMS,isomer #9	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C(=O)[NH]C1=O	3981.6	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #1	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O2)C(=O)[NH]C1=O	3938.0	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #10	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3998.9	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #11	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O2)C(=O)N([Si](C)(C)C)C1=O	4030.4	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #12	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3938.3	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #13	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C(=O)[NH]C1=O	3983.6	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #14	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3990.8	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #15	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C(=O)N([Si](C)(C)C)C1=O	4014.6	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #16	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3995.6	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #17	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	4004.1	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #18	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	4033.8	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #19	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	4085.5	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #2	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C(=O)[NH]C1=O	3923.2	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #20	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)N([Si](C)(C)C)C1=O	4121.0	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #21	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	4122.3	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #22	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C(=O)[NH]C1=O	3911.1	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #23	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3916.8	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #24	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O2)C(=O)[NH]C1=O	3979.4	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #25	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3983.0	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #26	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O2)C(=O)N([Si](C)(C)C)C1=O	4006.8	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #27	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3920.2	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #28	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C(=O)[NH]C1=O	3958.5	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #29	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3965.4	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #3	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3937.1	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #30	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C(=O)N([Si](C)(C)C)C1=O	3980.5	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #31	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3975.5	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #32	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3981.0	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #33	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	4001.2	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #34	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	4044.1	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #35	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)N([Si](C)(C)C)C1=O	4071.9	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #36	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	4073.8	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #37	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3931.2	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #38	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C(=O)[NH]C1=O	3955.1	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #39	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3962.9	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #4	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)[NH]C1=O	4005.0	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #40	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C(=O)N([Si](C)(C)C)C1=O	3977.8	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #41	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3962.8	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #42	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3967.5	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #43	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3985.0	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #44	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	4044.6	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #45	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O2)C(=O)N([Si](C)(C)C)C1=O	4063.1	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #46	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	4062.7	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #47	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3971.5	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #48	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3977.6	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #49	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3992.2	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #5	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	4008.6	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #50	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	4031.3	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #51	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C(=O)N([Si](C)(C)C)C1=O	4042.7	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #52	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	4046.9	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #53	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	4044.8	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #54	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	4061.4	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #55	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	4066.9	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #56	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	4152.8	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #6	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)N([Si](C)(C)C)C1=O	4047.0	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #7	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C(=O)[NH]C1=O	3920.2	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #8	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3927.5	Semi standard non polar	33892256
dTDP-D-glucose,3TMS,isomer #9	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O2)C(=O)[NH]C1=O	3994.4	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #1	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C(=O)[NH]C1=O	3883.3	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #10	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3928.3	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #11	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3934.8	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #12	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3964.6	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #13	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3989.2	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #14	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)N([Si](C)(C)C)C1=O	4015.2	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #15	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	4012.5	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #16	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3894.4	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #17	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C(=O)[NH]C1=O	3922.3	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #18	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3936.5	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #19	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C(=O)N([Si](C)(C)C)C1=O	3961.9	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #2	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3886.0	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #20	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3926.0	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #21	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3936.5	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #22	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3963.1	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #23	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3992.2	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #24	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O2)C(=O)N([Si](C)(C)C)C1=O	4014.5	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #25	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	4012.0	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #26	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3931.3	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #27	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3943.5	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #28	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3970.3	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #29	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3995.1	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #3	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O2)C(=O)[NH]C1=O	3928.7	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #30	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C(=O)N([Si](C)(C)C)C1=O	4005.4	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #31	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	4007.3	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #32	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3992.1	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #33	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	4010.2	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #34	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	4013.8	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #35	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	4075.8	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #36	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3893.4	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #37	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C(=O)[NH]C1=O	3914.7	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #38	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3930.1	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #39	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C(=O)N([Si](C)(C)C)C1=O	3953.8	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #4	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3937.1	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #40	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3918.0	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #41	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3928.8	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #42	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3953.9	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #43	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3971.9	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #44	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O2)C(=O)N([Si](C)(C)C)C1=O	3998.0	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #45	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3997.6	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #46	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3921.3	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #47	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3933.3	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #48	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3958.3	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #49	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3968.2	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #5	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O2)C(=O)N([Si](C)(C)C)C1=O	3970.6	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #50	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C(=O)N([Si](C)(C)C)C1=O	3983.0	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #51	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3985.5	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #52	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3968.4	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #53	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3988.6	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #54	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3993.0	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #55	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	4041.1	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #56	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3923.1	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #57	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3936.4	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #58	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3967.3	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #59	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3970.5	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #6	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3887.2	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #60	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C(=O)N([Si](C)(C)C)C1=O	3983.5	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #61	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3985.9	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #62	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3973.1	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #63	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3988.8	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #64	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3988.9	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #65	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	4044.0	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #66	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3982.8	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #67	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3996.2	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #68	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3998.3	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #69	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	4038.7	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #7	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C(=O)[NH]C1=O	3924.3	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #70	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	4043.9	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #8	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3937.1	Semi standard non polar	33892256
dTDP-D-glucose,4TMS,isomer #9	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C(=O)N([Si](C)(C)C)C1=O	3958.0	Semi standard non polar	33892256
dTDP-D-glucose,1TBDMS,isomer #1	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)[NH]C1=O	4413.6	Semi standard non polar	33892256
dTDP-D-glucose,1TBDMS,isomer #2	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)[NH]C1=O	4356.2	Semi standard non polar	33892256
dTDP-D-glucose,1TBDMS,isomer #3	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)O2)C(=O)[NH]C1=O	4342.5	Semi standard non polar	33892256
dTDP-D-glucose,1TBDMS,isomer #4	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)O2)C(=O)[NH]C1=O	4318.8	Semi standard non polar	33892256
dTDP-D-glucose,1TBDMS,isomer #5	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O	4343.4	Semi standard non polar	33892256
dTDP-D-glucose,1TBDMS,isomer #6	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)[NH]C1=O	4471.0	Semi standard non polar	33892256
dTDP-D-glucose,1TBDMS,isomer #7	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O	4477.1	Semi standard non polar	33892256
dTDP-D-glucose,1TBDMS,isomer #8	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	4492.7	Semi standard non polar	33892256
dTDP-D-glucose,2TBDMS,isomer #1	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)[NH]C1=O	4473.9	Semi standard non polar	33892256
dTDP-D-glucose,2TBDMS,isomer #10	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O	4424.7	Semi standard non polar	33892256
dTDP-D-glucose,2TBDMS,isomer #11	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[C@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)[NH]C1=O	4504.5	Semi standard non polar	33892256
dTDP-D-glucose,2TBDMS,isomer #12	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[C@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O	4510.0	Semi standard non polar	33892256
dTDP-D-glucose,2TBDMS,isomer #13	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	4524.8	Semi standard non polar	33892256
dTDP-D-glucose,2TBDMS,isomer #14	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)O2)C(=O)[NH]C1=O	4379.3	Semi standard non polar	33892256
dTDP-D-glucose,2TBDMS,isomer #15	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O	4386.2	Semi standard non polar	33892256
dTDP-D-glucose,2TBDMS,isomer #16	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)O2)C(=O)[NH]C1=O	4487.3	Semi standard non polar	33892256
dTDP-D-glucose,2TBDMS,isomer #17	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O	4495.3	Semi standard non polar	33892256
dTDP-D-glucose,2TBDMS,isomer #18	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	4508.7	Semi standard non polar	33892256
dTDP-D-glucose,2TBDMS,isomer #19	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O	4400.7	Semi standard non polar	33892256
dTDP-D-glucose,2TBDMS,isomer #2	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)O2)C(=O)[NH]C1=O	4449.4	Semi standard non polar	33892256
dTDP-D-glucose,2TBDMS,isomer #20	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)O2)C(=O)[NH]C1=O	4467.3	Semi standard non polar	33892256
dTDP-D-glucose,2TBDMS,isomer #21	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O	4483.6	Semi standard non polar	33892256
dTDP-D-glucose,2TBDMS,isomer #22	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	4489.1	Semi standard non polar	33892256
dTDP-D-glucose,2TBDMS,isomer #23	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O	4478.6	Semi standard non polar	33892256
dTDP-D-glucose,2TBDMS,isomer #24	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O	4492.4	Semi standard non polar	33892256
dTDP-D-glucose,2TBDMS,isomer #25	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	4501.8	Semi standard non polar	33892256
dTDP-D-glucose,2TBDMS,isomer #26	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O	4598.4	Semi standard non polar	33892256
dTDP-D-glucose,2TBDMS,isomer #27	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	4599.1	Semi standard non polar	33892256
dTDP-D-glucose,2TBDMS,isomer #28	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	4603.4	Semi standard non polar	33892256
dTDP-D-glucose,2TBDMS,isomer #3	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)O2)C(=O)[NH]C1=O	4429.0	Semi standard non polar	33892256
dTDP-D-glucose,2TBDMS,isomer #4	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O	4446.0	Semi standard non polar	33892256
dTDP-D-glucose,2TBDMS,isomer #5	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)[NH]C1=O	4544.6	Semi standard non polar	33892256
dTDP-D-glucose,2TBDMS,isomer #6	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O	4554.4	Semi standard non polar	33892256
dTDP-D-glucose,2TBDMS,isomer #7	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	4568.4	Semi standard non polar	33892256
dTDP-D-glucose,2TBDMS,isomer #8	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)O2)C(=O)[NH]C1=O	4423.3	Semi standard non polar	33892256
dTDP-D-glucose,2TBDMS,isomer #9	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)O2)C(=O)[NH]C1=O	4408.2	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 - dTDP-D-glucose GC-MS ("dTDP-D-glucose,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dTDP-D-glucose GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dTDP-D-glucose GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dTDP-D-glucose GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dTDP-D-glucose GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dTDP-D-glucose GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dTDP-D-glucose GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dTDP-D-glucose GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dTDP-D-glucose GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dTDP-D-glucose GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dTDP-D-glucose GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dTDP-D-glucose GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dTDP-D-glucose GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dTDP-D-glucose GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dTDP-D-glucose GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dTDP-D-glucose GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dTDP-D-glucose GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dTDP-D-glucose GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dTDP-D-glucose GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dTDP-D-glucose GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dTDP-D-glucose GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dTDP-D-glucose GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dTDP-D-glucose GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dTDP-D-glucose GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dTDP-D-glucose GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - dTDP-D-glucose 10V, Negative-QTOF	splash10-03di-0001090000-e351ed77f8f23aa86de8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - dTDP-D-glucose 40V, Negative-QTOF	splash10-004i-9752000000-2726ab307bc4e4f8391a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - dTDP-D-glucose 35V, Negative-QTOF	splash10-00ba-9866000000-9949506adfd8ff0dc52a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - dTDP-D-glucose 20V, Negative-QTOF	splash10-0229-0029070000-ed6b2e15fae531f5a141	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dTDP-D-glucose 10V, Positive-QTOF	splash10-004i-0900000000-7051b73b0cffb22929e3	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dTDP-D-glucose 20V, Positive-QTOF	splash10-004i-2921000000-ba881220727e6f042263	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dTDP-D-glucose 40V, Positive-QTOF	splash10-004i-3900000000-d0ea40728a9eaeaf798c	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dTDP-D-glucose 10V, Negative-QTOF	splash10-08gi-3602390000-c01cec8057b3bb4ccc95	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dTDP-D-glucose 20V, Negative-QTOF	splash10-0fb9-3905010000-d5f7272855703f14d861	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dTDP-D-glucose 40V, Negative-QTOF	splash10-0a6u-4901000000-bb0bce773bde000e1465	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dTDP-D-glucose 10V, Negative-QTOF	splash10-03di-0000090000-0e0b6aa96719c165eac0	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dTDP-D-glucose 20V, Negative-QTOF	splash10-01ta-8101790000-850ffd8fc27e07e91925	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dTDP-D-glucose 40V, Negative-QTOF	splash10-001i-6719100000-d8f2805d0caa1b9a13a9	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dTDP-D-glucose 10V, Positive-QTOF	splash10-00or-0901070000-d1977c9e611ebd3658dc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dTDP-D-glucose 20V, Positive-QTOF	splash10-004i-4920010000-a3c03be7652c63ddd0a0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dTDP-D-glucose 40V, Positive-QTOF	splash10-00bc-8921000000-4ace6f0fe960f0bb83d9	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm (predicted from logP)

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

DB03751

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6163

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

15700

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Goncalves, Ruth J. Thymidine diphosphate glucose and biosynthesis of glucosides in wheat germ. I. Enzymologia (1963), 26(5), 287-93.

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. dTDP-D-glucose 4,6-dehydratase

General function:: Involved in catalytic activity
Specific function:: Not Available
Gene Name:: TGDS
Uniprot ID:: O95455
Molecular weight:: 40213.665

Reactions

dTDP-D-glucose → dTDP-4-oxo-6-deoxy-D-glucose + Water	details

Enzyme Details

2. UDP-glucose 4-epimerase

General function:: Involved in catalytic activity
Specific function:: Catalyzes two distinct but analogous reactions: the epimerization of UDP-glucose to UDP-galactose and the epimerization of UDP-N-acetylglucosamine to UDP-N-acetylgalactosamine.
Gene Name:: GALE
Uniprot ID:: Q14376
Molecular weight:: 38281.435

Reactions

dTDP-D-glucose → dTDP-D-galactose	details

Showing metabocard for dTDP-D-glucose (HMDB0001328)

MOL for HMDB0001328 (dTDP-D-glucose)

3D MOL for HMDB0001328 (dTDP-D-glucose)

3D SDF for HMDB0001328 (dTDP-D-glucose)

3D-SDF for HMDB0001328 (dTDP-D-glucose)

PDB for HMDB0001328 (dTDP-D-glucose)

3D PDB for HMDB0001328 (dTDP-D-glucose)

SMILES for HMDB0001328 (dTDP-D-glucose)

INCHI for HMDB0001328 (dTDP-D-glucose)

Structure for HMDB0001328 (dTDP-D-glucose)

3D Structure for HMDB0001328 (dTDP-D-glucose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions