MiMeDB: Showing metabocard for TDP-Glucose (MMDBc0030138)

Microbial

Plant

Animal

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:55:23 UTC

Update Date

2022-08-31 17:40:01 UTC

Metabolite ID

MMDBc0030138

Metabolite Identification

Common Name

TDP-Glucose

Description

TDP-glucose is a member of the chemical class known as Pyrimidine Nucleotide Sugars. These are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group. Thymidine diphosphate glucose (often abbreviated dTDP-glucose or TDP-glucose) is a nucleotide-linked sugar consisting of deoxythymidine diphosphate linked to glucose. It is the starting compound for the syntheses of many deoxysugars. (WikiPedia)

Structure

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


  Mrv0541 08131209382D          

 44 46  0  0  0  0            999 V2000
    3.5691    3.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253    6.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197    4.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903   12.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058    6.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9047    3.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.1786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4188   11.1962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1904    6.6937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2704    5.9090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0319   10.6442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8603    9.8372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0757    9.5823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7252    3.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4626   10.1343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5758    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0607    4.6604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553    5.2416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3749   12.2581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8165   10.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4734    9.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042    8.7753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2101    3.2393    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9113    6.0815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947    7.2259    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7046    8.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134    8.9009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3005    9.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2343    7.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    5.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6342   10.9413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780    9.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349    8.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497    8.0105    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065    9.0724    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930    7.5531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2433   11.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614    7.5085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0852    6.0381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4690   11.3438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6450   10.0922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6888    9.0303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2911    9.3274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  1  0  0  0
  9  5  1  6  0  0  0
  9  7  1  0  0  0  0
 10  2  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  6  1  0  0  0  0
 15 13  1  0  0  0  0
 17 14  2  0  0  0  0
 17 16  1  0  0  0  0
 18  3  1  0  0  0  0
 10 18  1  6  0  0  0
 18 16  1  0  0  0  0
 19  4  1  0  0  0  0
  7 20  1  1  0  0  0
 11 21  1  6  0  0  0
 12 22  1  1  0  0  0
 13 23  1  6  0  0  0
 24 14  1  0  0  0  0
 25 16  2  0  0  0  0
 30  5  1  0  0  0  0
 31  9  1  0  0  0  0
 31 10  1  0  0  0  0
 32  8  1  0  0  0  0
 32 15  1  0  0  0  0
 15 33  1  6  0  0  0
 35 26  1  0  0  0  0
 35 27  2  0  0  0  0
 35 30  1  0  0  0  0
 35 34  1  0  0  0  0
 36 28  1  0  0  0  0
 36 29  2  0  0  0  0
 36 33  1  0  0  0  0
 36 34  1  0  0  0  0
  7 37  1  6  0  0  0
  8 38  1  6  0  0  0
  9 39  1  1  0  0  0
 10 40  1  1  0  0  0
 11 41  1  1  0  0  0
 12 42  1  6  0  0  0
 13 43  1  1  0  0  0
 15 44  1  1  0  0  0
M  CHG  2  24  -1  26  -1
M  END

HMDB0304344
     RDKit          3D
dTDP-alpha-D-glucose
 60 62  0  0  0  0  0  0  0  0999 V2000
    8.7021   -2.4737    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0051   -1.2163   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6134   -1.1235   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0870    0.0562   -0.5699 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439    0.1954   -0.4041 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4278    0.5526    1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2922    1.5705    0.9737 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3068    1.3194    1.8960 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792    1.3135   -0.4356 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9163    2.1385   -1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6146    1.8025   -0.5930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2192    1.3026   -2.0009 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.4348    1.8576   -3.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1055   -0.4376   -2.0119 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.8364    1.4464   -2.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903    0.1860   -1.1364 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.4428   -0.7264   -0.6287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5172   -0.7387   -2.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3480    0.8786    0.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6725    0.4872    0.3264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8384   -0.8066   -0.2662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1515   -1.1641   -0.3233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0118   -0.3757   -1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2329   -0.9835   -1.4101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8170   -1.1543    1.0476 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6949   -2.4117    1.6479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3994   -0.0408    1.9519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0265    1.1598    1.5819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9269    0.2164    1.7929 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2518   -0.9906    2.1296 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707    1.3303   -1.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8109    1.1174   -0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1757    2.1618   -1.2026 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1403    1.0097   -0.9808 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7563   -0.1421   -0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2012   -0.2268   -0.7308 O   0  0  0  0  0  1  0  0  0  0  0  0
    8.0617   -3.3449   -0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7387   -2.4842    1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6966   -2.5234   -0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0417   -2.0013    0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1321   -0.6986   -0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2461   -0.3012    1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3732    1.0720    1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7198    2.6031    1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775    0.3507    2.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613    0.2039   -0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788    3.2358   -0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    2.1841   -2.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8995   -1.0535   -2.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842    1.0905   -0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1810   -2.2126   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5937   -0.2398   -2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2176    0.6257   -0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8837   -0.9517   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8976   -1.0201    0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9455   -2.9188    1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6872   -0.3379    2.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3551    1.9132    1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5207    1.0435    2.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6885   -1.3244    2.9547 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  2  0
 35 36  1  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  6
  8 45  1  0
  9 46  1  1
 10 47  1  0
 10 48  1  0
 18 49  1  0
 20 50  1  6
 22 51  1  6
 23 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  6
 26 56  1  0
 27 57  1  1
 28 58  1  0
 29 59  1  1
 30 60  1  0
M  CHG  2  14  -1  36  -1
M  END


  Mrv0541 08131209382D          

 44 46  0  0  0  0            999 V2000
    3.5691    3.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253    6.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197    4.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903   12.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058    6.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9047    3.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.1786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4188   11.1962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1904    6.6937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2704    5.9090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0319   10.6442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8603    9.8372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0757    9.5823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7252    3.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4626   10.1343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5758    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0607    4.6604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553    5.2416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3749   12.2581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8165   10.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4734    9.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042    8.7753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2101    3.2393    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9113    6.0815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947    7.2259    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7046    8.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134    8.9009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3005    9.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2343    7.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    5.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6342   10.9413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780    9.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349    8.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497    8.0105    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065    9.0724    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930    7.5531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2433   11.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614    7.5085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0852    6.0381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4690   11.3438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6450   10.0922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6888    9.0303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2911    9.3274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  1  0  0  0
  9  5  1  6  0  0  0
  9  7  1  0  0  0  0
 10  2  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  6  1  0  0  0  0
 15 13  1  0  0  0  0
 17 14  2  0  0  0  0
 17 16  1  0  0  0  0
 18  3  1  0  0  0  0
 10 18  1  6  0  0  0
 18 16  1  0  0  0  0
 19  4  1  0  0  0  0
  7 20  1  1  0  0  0
 11 21  1  6  0  0  0
 12 22  1  1  0  0  0
 13 23  1  6  0  0  0
 24 14  1  0  0  0  0
 25 16  2  0  0  0  0
 30  5  1  0  0  0  0
 31  9  1  0  0  0  0
 31 10  1  0  0  0  0
 32  8  1  0  0  0  0
 32 15  1  0  0  0  0
 15 33  1  6  0  0  0
 35 26  1  0  0  0  0
 35 27  2  0  0  0  0
 35 30  1  0  0  0  0
 35 34  1  0  0  0  0
 36 28  1  0  0  0  0
 36 29  2  0  0  0  0
 36 33  1  0  0  0  0
 36 34  1  0  0  0  0
  7 37  1  6  0  0  0
  8 38  1  6  0  0  0
  9 39  1  1  0  0  0
 10 40  1  1  0  0  0
 11 41  1  1  0  0  0
 12 42  1  6  0  0  0
 13 43  1  1  0  0  0
 15 44  1  1  0  0  0
M  CHG  2  24  -1  26  -1
M  END
> <DATABASE_ID>
MMDBc0030138

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(O)C[C@@]([H])(O[C@]1([H])COP([O-])(=O)OP(O)(=O)O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)N1C=C(C)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)/p-2/t7-,8+,9+,10+,11+,12-,13+,15+/m0/s1

> <INCHI_KEY>
YSYKRGRSMLTJNL-URARBOGNSA-L

> <FORMULA>
C16H24N2O16P2

> <MOLECULAR_WEIGHT>
562.3131

> <EXACT_MASS>
562.060105754

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
45.73898810291506

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,4S,5R)-4-hydroxy-5-({[hydroxy({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl phosphonato]oxy}methyl)oxolan-2-yl]-5-methyl-2-oxo-1,2-dihydropyrimidin-4-olate

> <ALOGPS_LOGP>
-1.70

> <JCHEM_LOGP>
-3.3329187219999996

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1563131967213027

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7326047200161394

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810995834520586

> <JCHEM_POLAR_SURFACE_AREA>
280.46

> <JCHEM_REFRACTIVITY>
119.05249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,4S,5R)-4-hydroxy-5-[({hydroxy[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl phosphonato}oxy)methyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304344
     RDKit          3D
dTDP-alpha-D-glucose
 60 62  0  0  0  0  0  0  0  0999 V2000
    8.7021   -2.4737    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0051   -1.2163   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6134   -1.1235   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0870    0.0562   -0.5699 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439    0.1954   -0.4041 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4278    0.5526    1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2922    1.5705    0.9737 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3068    1.3194    1.8960 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792    1.3135   -0.4356 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9163    2.1385   -1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6146    1.8025   -0.5930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2192    1.3026   -2.0009 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.4348    1.8576   -3.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1055   -0.4376   -2.0119 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.8364    1.4464   -2.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903    0.1860   -1.1364 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.4428   -0.7264   -0.6287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5172   -0.7387   -2.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3480    0.8786    0.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6725    0.4872    0.3264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8384   -0.8066   -0.2662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1515   -1.1641   -0.3233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0118   -0.3757   -1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2329   -0.9835   -1.4101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8170   -1.1543    1.0476 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6949   -2.4117    1.6479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3994   -0.0408    1.9519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0265    1.1598    1.5819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9269    0.2164    1.7929 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2518   -0.9906    2.1296 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707    1.3303   -1.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8109    1.1174   -0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1757    2.1618   -1.2026 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1403    1.0097   -0.9808 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7563   -0.1421   -0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2012   -0.2268   -0.7308 O   0  0  0  0  0  1  0  0  0  0  0  0
    8.0617   -3.3449   -0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7387   -2.4842    1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6966   -2.5234   -0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0417   -2.0013    0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1321   -0.6986   -0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2461   -0.3012    1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3732    1.0720    1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7198    2.6031    1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775    0.3507    2.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613    0.2039   -0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788    3.2358   -0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    2.1841   -2.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8995   -1.0535   -2.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842    1.0905   -0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1810   -2.2126   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5937   -0.2398   -2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2176    0.6257   -0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8837   -0.9517   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8976   -1.0201    0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9455   -2.9188    1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6872   -0.3379    2.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3551    1.9132    1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5207    1.0435    2.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6885   -1.3244    2.9547 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  2  0
 35 36  1  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  6
  8 45  1  0
  9 46  1  1
 10 47  1  0
 10 48  1  0
 18 49  1  0
 20 50  1  6
 22 51  1  6
 23 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  6
 26 56  1  0
 27 57  1  1
 28 58  1  0
 29 59  1  1
 30 60  1  0
M  CHG  2  14  -1  36  -1
M  END

HEADER    PROTEIN                                 13-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-AUG-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   25  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   27  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   35  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   36  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   37  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    6                                                            
CONECT    2    7   10                                                       
CONECT    3    6   18                                                       
CONECT    4    8   19                                                       
CONECT    5    9   30                                                       
CONECT    6    1    3   14                                                  
CONECT    7    2    9   20   37                                             
CONECT    8    4   11   32   38                                             
CONECT    9    5    7   31   39                                             
CONECT   10    2   18   31   40                                             
CONECT   11    8   12   21   41                                             
CONECT   12   11   13   22   42                                             
CONECT   13   12   15   23   43                                             
CONECT   14    6   17   24                                                  
CONECT   15   13   32   33   44                                             
CONECT   16   17   18   25                                                  
CONECT   17   14   16                                                       
CONECT   18    3   10   16                                                  
CONECT   19    4                                                            
CONECT   20    7                                                            
CONECT   21   11                                                            
CONECT   22   12                                                            
CONECT   23   13                                                            
CONECT   24   14                                                            
CONECT   25   16                                                            
CONECT   26   35                                                            
CONECT   27   35                                                            
CONECT   28   36                                                            
CONECT   29   36                                                            
CONECT   30    5   35                                                       
CONECT   31    9   10                                                       
CONECT   32    8   15                                                       
CONECT   33   15   36                                                       
CONECT   34   35   36                                                       
CONECT   35   26   27   30   34                                             
CONECT   36   28   29   33   34                                             
CONECT   37    7                                                            
CONECT   38    8                                                            
CONECT   39    9                                                            
CONECT   40   10                                                            
CONECT   41   11                                                            
CONECT   42   12                                                            
CONECT   43   13                                                            
CONECT   44   15                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

COMPND    HMDB0304344
HETATM    1  C1  UNL     1       8.702  -2.474   0.108  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.005  -1.216  -0.296  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.613  -1.123  -0.245  1.00  0.00           C  
HETATM    4  N1  UNL     1       6.087   0.056  -0.570  1.00  0.00           N  
HETATM    5  C4  UNL     1       4.644   0.195  -0.404  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.428   0.553   1.090  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.292   1.570   0.974  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.307   1.319   1.896  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.879   1.313  -0.436  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.916   2.139  -1.126  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.615   1.802  -0.593  1.00  0.00           O  
HETATM   12  P1  UNL     1      -0.219   1.303  -2.001  1.00  0.00           P  
HETATM   13  O3  UNL     1       0.435   1.858  -3.212  1.00  0.00           O  
HETATM   14  O4  UNL     1       0.105  -0.438  -2.012  1.00  0.00           O1-
HETATM   15  O5  UNL     1      -1.836   1.446  -2.001  1.00  0.00           O  
HETATM   16  P2  UNL     1      -2.590   0.186  -1.136  1.00  0.00           P  
HETATM   17  O6  UNL     1      -1.443  -0.726  -0.629  1.00  0.00           O  
HETATM   18  O7  UNL     1      -3.517  -0.739  -2.156  1.00  0.00           O  
HETATM   19  O8  UNL     1      -3.348   0.879   0.155  1.00  0.00           O  
HETATM   20  C9  UNL     1      -4.673   0.487   0.326  1.00  0.00           C  
HETATM   21  O9  UNL     1      -4.838  -0.807  -0.266  1.00  0.00           O  
HETATM   22  C10 UNL     1      -6.151  -1.164  -0.323  1.00  0.00           C  
HETATM   23  C11 UNL     1      -7.012  -0.376  -1.276  1.00  0.00           C  
HETATM   24  O10 UNL     1      -8.233  -0.984  -1.410  1.00  0.00           O  
HETATM   25  C12 UNL     1      -6.817  -1.154   1.048  1.00  0.00           C  
HETATM   26  O11 UNL     1      -6.695  -2.412   1.648  1.00  0.00           O  
HETATM   27  C13 UNL     1      -6.399  -0.041   1.952  1.00  0.00           C  
HETATM   28  O12 UNL     1      -7.026   1.160   1.582  1.00  0.00           O  
HETATM   29  C14 UNL     1      -4.927   0.216   1.793  1.00  0.00           C  
HETATM   30  O13 UNL     1      -4.252  -0.991   2.130  1.00  0.00           O  
HETATM   31  O14 UNL     1       4.171   1.330  -1.058  1.00  0.00           O  
HETATM   32  C15 UNL     1       6.811   1.117  -0.932  1.00  0.00           C  
HETATM   33  O15 UNL     1       6.176   2.162  -1.203  1.00  0.00           O  
HETATM   34  N2  UNL     1       8.140   1.010  -0.981  1.00  0.00           N  
HETATM   35  C16 UNL     1       8.756  -0.142  -0.667  1.00  0.00           C  
HETATM   36  O16 UNL     1      10.201  -0.227  -0.731  1.00  0.00           O1-
HETATM   37  H1  UNL     1       8.062  -3.345  -0.224  1.00  0.00           H  
HETATM   38  H2  UNL     1       8.739  -2.484   1.245  1.00  0.00           H  
HETATM   39  H3  UNL     1       9.697  -2.523  -0.299  1.00  0.00           H  
HETATM   40  H4  UNL     1       6.042  -2.001   0.049  1.00  0.00           H  
HETATM   41  H5  UNL     1       4.132  -0.699  -0.703  1.00  0.00           H  
HETATM   42  H6  UNL     1       4.246  -0.301   1.684  1.00  0.00           H  
HETATM   43  H7  UNL     1       5.373   1.072   1.417  1.00  0.00           H  
HETATM   44  H8  UNL     1       3.720   2.603   1.043  1.00  0.00           H  
HETATM   45  H9  UNL     1       2.377   0.351   2.205  1.00  0.00           H  
HETATM   46  H10 UNL     1       2.561   0.204  -0.497  1.00  0.00           H  
HETATM   47  H11 UNL     1       2.079   3.236  -0.757  1.00  0.00           H  
HETATM   48  H12 UNL     1       1.921   2.184  -2.191  1.00  0.00           H  
HETATM   49  H13 UNL     1      -2.900  -1.053  -2.902  1.00  0.00           H  
HETATM   50  H14 UNL     1      -5.384   1.090  -0.190  1.00  0.00           H  
HETATM   51  H15 UNL     1      -6.181  -2.213  -0.681  1.00  0.00           H  
HETATM   52  H16 UNL     1      -6.594  -0.240  -2.281  1.00  0.00           H  
HETATM   53  H17 UNL     1      -7.218   0.626  -0.785  1.00  0.00           H  
HETATM   54  H18 UNL     1      -8.884  -0.952  -0.725  1.00  0.00           H  
HETATM   55  H19 UNL     1      -7.898  -1.020   0.872  1.00  0.00           H  
HETATM   56  H20 UNL     1      -5.946  -2.919   1.269  1.00  0.00           H  
HETATM   57  H21 UNL     1      -6.687  -0.338   2.988  1.00  0.00           H  
HETATM   58  H22 UNL     1      -6.355   1.913   1.655  1.00  0.00           H  
HETATM   59  H23 UNL     1      -4.521   1.043   2.389  1.00  0.00           H  
HETATM   60  H24 UNL     1      -4.689  -1.324   2.955  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   15   16
CONECT   16   17   17   18   19
CONECT   18   49
CONECT   19   20
CONECT   20   21   29   50
CONECT   21   22
CONECT   22   23   25   51
CONECT   23   24   52   53
CONECT   24   54
CONECT   25   26   27   55
CONECT   26   56
CONECT   27   28   29   57
CONECT   28   58
CONECT   29   30   59
CONECT   30   60
CONECT   32   33   33   34
CONECT   34   35   35
CONECT   35   36
END

HMDB0304344
     RDKit          3D
dTDP-alpha-D-glucose
 60 62  0  0  0  0  0  0  0  0999 V2000
    8.7021   -2.4737    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0051   -1.2163   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6134   -1.1235   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0870    0.0562   -0.5699 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439    0.1954   -0.4041 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4278    0.5526    1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2922    1.5705    0.9737 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3068    1.3194    1.8960 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792    1.3135   -0.4356 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9163    2.1385   -1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6146    1.8025   -0.5930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2192    1.3026   -2.0009 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.4348    1.8576   -3.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1055   -0.4376   -2.0119 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.8364    1.4464   -2.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903    0.1860   -1.1364 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.4428   -0.7264   -0.6287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5172   -0.7387   -2.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3480    0.8786    0.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6725    0.4872    0.3264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8384   -0.8066   -0.2662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1515   -1.1641   -0.3233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0118   -0.3757   -1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2329   -0.9835   -1.4101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8170   -1.1543    1.0476 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6949   -2.4117    1.6479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3994   -0.0408    1.9519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0265    1.1598    1.5819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9269    0.2164    1.7929 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2518   -0.9906    2.1296 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707    1.3303   -1.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8109    1.1174   -0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1757    2.1618   -1.2026 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1403    1.0097   -0.9808 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7563   -0.1421   -0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2012   -0.2268   -0.7308 O   0  0  0  0  0  1  0  0  0  0  0  0
    8.0617   -3.3449   -0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7387   -2.4842    1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6966   -2.5234   -0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0417   -2.0013    0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1321   -0.6986   -0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2461   -0.3012    1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3732    1.0720    1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7198    2.6031    1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775    0.3507    2.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613    0.2039   -0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788    3.2358   -0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    2.1841   -2.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8995   -1.0535   -2.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842    1.0905   -0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1810   -2.2126   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5937   -0.2398   -2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2176    0.6257   -0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8837   -0.9517   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8976   -1.0201    0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9455   -2.9188    1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6872   -0.3379    2.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3551    1.9132    1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5207    1.0435    2.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6885   -1.3244    2.9547 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  2  0
 35 36  1  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  6
  8 45  1  0
  9 46  1  1
 10 47  1  0
 10 48  1  0
 18 49  1  0
 20 50  1  6
 22 51  1  6
 23 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  6
 26 56  1  0
 27 57  1  1
 28 58  1  0
 29 59  1  1
 30 60  1  0
M  CHG  2  14  -1  36  -1
M  END

Synonyms

Value	Source
dTDP-alpha-D-Glucose	ChEBI
dTDP-Glucose dianion	ChEBI
dTDP-Glucose(2-)	ChEBI
dTDP-a-D-Glucose	Generator
dTDP-Α-D-glucose	Generator
dTDP-a-D-Glucose(2-)	Generator
dTDP-Α-D-glucose(2-)	Generator
Deoxythymidine diphosphate-glucose	MeSH
dTDP-Glucose	MeSH

Molecular Formula

C₁₆H₂₄N₂O₁₆P₂

Average Mass

562.3131

Monoisotopic Mass

562.060105754

IUPAC Name

1-[(2R,4S,5R)-4-hydroxy-5-({[hydroxy({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl phosphonato]oxy}methyl)oxolan-2-yl]-5-methyl-2-oxo-1,2-dihydropyrimidin-4-olate

Traditional Name

1-[(2R,4S,5R)-4-hydroxy-5-[({hydroxy[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl phosphonato}oxy)methyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate

CAS Registry Number

Not Available

SMILES

[H][C@]1(O)C[C@@]([H])(O[C@]1([H])COP([O-])(=O)OP(O)(=O)O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)N1C=C(C)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)/p-2/t7-,8+,9+,10+,11+,12-,13+,15+/m0/s1

InChI Key

YSYKRGRSMLTJNL-URARBOGNSA-L

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
Pyrimidone
Hydropyrimidine
Monosaccharide
Organic phosphoric acid derivative
Oxane
Pyrimidine
Phosphoric acid ester
Alkyl phosphate
Heteroaromatic compound
Vinylogous amide
Tetrahydrofuran
Urea
Secondary alcohol
Lactam
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Organooxygen compound
Organonitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Primary alcohol
Organic anion
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

nucleotide-sugar oxoanion (CHEBI:57477 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	33 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-3.3	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	1.73	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	280.46 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	119.05 m³·mol⁻¹	ChemAxon
Polarizability	45.74 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0400090000-e84ef6b94465f5199f1f	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0bvu-0270090000-2e01b8da2d014d64b396	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06r5-9600000000-b5ba6089b44bf874cd03	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03dl-6200090000-82e9e1ed737dff8e65a3	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08or-9714070000-7061ef2924f2b946957c	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0560-9210000000-f2da1af7f063ba4fb2e3	2015-09-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	529.4
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	303.4
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	227.9
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	361.5
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	305.2
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	201.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	898.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	445.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	348.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	155.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	213.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	175.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	69.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	514.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	536.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (void)	2025-10-23	62.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	259.1
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	901.1
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	618.4

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	TDP-Glucose_TMS_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)N=C1[O-]	standard non polar	2025-10-24	2880.9
Gas Chromatography	TDP-Glucose_TMS_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)N=C1[O-]	standard non polar	2025-10-24	2186.29
Gas Chromatography	TDP-Glucose_TMS_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)N=C1[O-]	standard non polar	2025-10-24	2065.35
Gas Chromatography	TDP-Glucose_TMS_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)N=C1[O-]	standard non polar	2025-10-24	1334.47
Gas Chromatography	TDP-Glucose_TMS_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)N=C1[O-]	standard non polar	2025-10-24	886.969
Gas Chromatography	TDP-Glucose_TMS_6	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=C1[O-]	standard non polar	2025-10-24	1488.27
Gas Chromatography	TDP-Glucose_TMS_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[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)N=C1[O-]	standard non polar	2025-10-24	802.286
Gas Chromatography	TDP-Glucose_TMS_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)O2)C(=O)N=C1[O-]	standard non polar	2025-10-24	1843.54
Gas Chromatography	TDP-Glucose_TMS_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)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C(=O)N=C1[O-]	standard non polar	2025-10-24	1957.36
Gas Chromatography	TDP-Glucose_TMS_10	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=C1[O-]	standard non polar	2025-10-24	1980.04
Gas Chromatography	TDP-Glucose_TMS_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)[C@@H](O)[C@H](O)[C@H]3O)O[Si](C)(C)C)O2)C(=O)N=C1[O-]	standard non polar	2025-10-24	1366.95
Gas Chromatography	TDP-Glucose_TMS_12	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=C1[O-]	standard non polar	2025-10-24	1703.05
Gas Chromatography	TDP-Glucose_TMS_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[Si](C)(C)C)[C@H]3O)O2)C(=O)N=C1[O-]	standard non polar	2025-10-24	2094.07
Gas Chromatography	TDP-Glucose_TMS_14	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=C1[O-]	standard non polar	2025-10-24	1896.15
Gas Chromatography	TDP-Glucose_TMS_15	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=C1[O-]	standard non polar	2025-10-24	605.107
Gas Chromatography	TDP-Glucose_TMS_16	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=C1[O-]	standard non polar	2025-10-24	2425.6
Gas Chromatography	TDP-Glucose_TMS_17	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=C1[O-]	standard non polar	2025-10-24	2547.93
Gas Chromatography	TDP-Glucose_TMS_18	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=C1[O-]	standard non polar	2025-10-24	2488.19
Gas Chromatography	TDP-Glucose_TMS_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)N=C1[O-]	standard non polar	2025-10-24	1746.57
Gas Chromatography	TDP-Glucose_TMS_20	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=C1[O-]	standard non polar	2025-10-24	2043.09
Gas Chromatography	TDP-Glucose_TMS_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)[C@H]3O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N=C1[O-]	standard non polar	2025-10-24	3073.77
Gas Chromatography	TDP-Glucose_TMS_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[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O2)C(=O)N=C1[O-]	standard non polar	2025-10-24	2804.37
Gas Chromatography	TDP-Glucose_TMS_23	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=C1[O-]	standard non polar	2025-10-24	1992.26
Gas Chromatography	TDP-Glucose_TMS_24	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=C1[O-]	standard non polar	2025-10-24	1776.77
Gas Chromatography	TDP-Glucose_TMS_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[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O[Si](C)(C)C)O2)C(=O)N=C1[O-]	standard non polar	2025-10-24	1666.92
Gas Chromatography	TDP-Glucose_TMS_26	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=C1[O-]	standard non polar	2025-10-24	2658.19
Gas Chromatography	TDP-Glucose_TMS_27	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=C1[O-]	standard non polar	2025-10-24	2214.99
Gas Chromatography	TDP-Glucose_TMS_28	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=C1[O-]	standard non polar	2025-10-24	1647.73
Gas Chromatography	TDP-Glucose_TMS_29	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=C1[O-]	standard non polar	2025-10-24	1860.88
Gas Chromatography	TDP-Glucose_TMS_30	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=C1[O-]	standard non polar	2025-10-24	2465.11
Gas Chromatography	TDP-Glucose_TMS_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)[C@H]3O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N=C1[O-]	standard non polar	2025-10-24	1248.27
Gas Chromatography	TDP-Glucose_TMS_32	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=C1[O-]	standard non polar	2025-10-24	1438.19
Gas Chromatography	TDP-Glucose_TMS_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[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C(=O)N=C1[O-]	standard non polar	2025-10-24	1287.08
Gas Chromatography	TDP-Glucose_TMS_34	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=C1[O-]	standard non polar	2025-10-24	1918.38
Gas Chromatography	TDP-Glucose_TMS_35	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=C1[O-]	standard non polar	2025-10-24	1950.13
Gas Chromatography	TDP-Glucose_TMS_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[Si](C)(C)C)[C@H]3O)O[Si](C)(C)C)O2)C(=O)N=C1[O-]	standard non polar	2025-10-24	3550.58
Gas Chromatography	TDP-Glucose_TMS_37	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=C1[O-]	standard non polar	2025-10-24	1149.7
Gas Chromatography	TDP-Glucose_TMS_38	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=C1[O-]	standard non polar	2025-10-24	1226.68
Gas Chromatography	TDP-Glucose_TMS_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)N=C1[O-]	standard non polar	2025-10-24	2107.07
Gas Chromatography	TDP-Glucose_TMS_40	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=C1[O-]	standard non polar	2025-10-24	1472.39
Gas Chromatography	TDP-Glucose_TMS_41	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=C1[O-]	standard non polar	2025-10-24	2746.0
Gas Chromatography	TDP-Glucose_TMS_42	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)N=C1[O-]	standard non polar	2025-10-24	3844.66
Gas Chromatography	TDP-Glucose_TMS_43	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)N=C1[O-]	standard non polar	2025-10-24	2479.3
Gas Chromatography	TDP-Glucose_TMS_44	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)N=C1[O-]	standard non polar	2025-10-24	1467.99
Gas Chromatography	TDP-Glucose_TMS_45	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)N=C1[O-]	standard non polar	2025-10-24	1470.56
Gas Chromatography	TDP-Glucose_TMS_46	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)N=C1[O-]	standard non polar	2025-10-24	1911.13
Gas Chromatography	TDP-Glucose_TMS_47	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)N=C1[O-]	standard non polar	2025-10-24	1796.68
Gas Chromatography	TDP-Glucose_TMS_48	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)N=C1[O-]	standard non polar	2025-10-24	3598.65
Gas Chromatography	TDP-Glucose_TMS_49	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)N=C1[O-]	standard non polar	2025-10-24	3584.0
Gas Chromatography	TDP-Glucose_TMS_50	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)N=C1[O-]	standard non polar	2025-10-24	2286.99
Gas Chromatography	TDP-Glucose_TMS_51	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)N=C1[O-]	standard non polar	2025-10-24	2316.91
Gas Chromatography	TDP-Glucose_TMS_52	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)N=C1[O-]	standard non polar	2025-10-24	2546.08
Gas Chromatography	TDP-Glucose_TMS_53	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)N=C1[O-]	standard non polar	2025-10-24	2190.15
Gas Chromatography	TDP-Glucose_TMS_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[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N=C1[O-]	standard non polar	2025-10-24	2488.99
Gas Chromatography	TDP-Glucose_TMS_55	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)N=C1[O-]	standard non polar	2025-10-24	2799.15
Gas Chromatography	TDP-Glucose_TMS_56	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)N=C1[O-]	standard non polar	2025-10-24	2956.91
Gas Chromatography	TDP-Glucose_TMS_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)N=C1[O-]	standard polar	2025-10-24	1201.04
Gas Chromatography	TDP-Glucose_TMS_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)N=C1[O-]	standard polar	2025-10-24	1886.9
Gas Chromatography	TDP-Glucose_TMS_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)N=C1[O-]	standard polar	2025-10-24	2718.83
Gas Chromatography	TDP-Glucose_TMS_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)N=C1[O-]	standard polar	2025-10-24	2057.6
Gas Chromatography	TDP-Glucose_TMS_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)N=C1[O-]	standard polar	2025-10-24	1644.26
Gas Chromatography	TDP-Glucose_TMS_6	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=C1[O-]	standard polar	2025-10-24	2164.57
Gas Chromatography	TDP-Glucose_TMS_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[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)N=C1[O-]	standard polar	2025-10-24	324.738
Gas Chromatography	TDP-Glucose_TMS_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)O2)C(=O)N=C1[O-]	standard polar	2025-10-24	2356.5
Gas Chromatography	TDP-Glucose_TMS_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)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C(=O)N=C1[O-]	standard polar	2025-10-24	2213.65
Gas Chromatography	TDP-Glucose_TMS_10	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=C1[O-]	standard polar	2025-10-24	2460.85
Gas Chromatography	TDP-Glucose_TMS_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)[C@@H](O)[C@H](O)[C@H]3O)O[Si](C)(C)C)O2)C(=O)N=C1[O-]	standard polar	2025-10-24	2545.77
Gas Chromatography	TDP-Glucose_TMS_12	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=C1[O-]	standard polar	2025-10-24	2306.02
Gas Chromatography	TDP-Glucose_TMS_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[Si](C)(C)C)[C@H]3O)O2)C(=O)N=C1[O-]	standard polar	2025-10-24	2404.86
Gas Chromatography	TDP-Glucose_TMS_14	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=C1[O-]	standard polar	2025-10-24	2240.19
Gas Chromatography	TDP-Glucose_TMS_15	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=C1[O-]	standard polar	2025-10-24	2915.76
Gas Chromatography	TDP-Glucose_TMS_16	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=C1[O-]	standard polar	2025-10-24	1431.06
Gas Chromatography	TDP-Glucose_TMS_17	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=C1[O-]	standard polar	2025-10-24	1560.04
Gas Chromatography	TDP-Glucose_TMS_18	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=C1[O-]	standard polar	2025-10-24	2725.32
Gas Chromatography	TDP-Glucose_TMS_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)N=C1[O-]	standard polar	2025-10-24	1463.34
Gas Chromatography	TDP-Glucose_TMS_20	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=C1[O-]	standard polar	2025-10-24	1502.54
Gas Chromatography	TDP-Glucose_TMS_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)[C@H]3O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N=C1[O-]	standard polar	2025-10-24	1582.81
Gas Chromatography	TDP-Glucose_TMS_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[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O2)C(=O)N=C1[O-]	standard polar	2025-10-24	3183.8
Gas Chromatography	TDP-Glucose_TMS_23	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=C1[O-]	standard polar	2025-10-24	2038.79
Gas Chromatography	TDP-Glucose_TMS_24	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=C1[O-]	standard polar	2025-10-24	2248.2
Gas Chromatography	TDP-Glucose_TMS_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[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O[Si](C)(C)C)O2)C(=O)N=C1[O-]	standard polar	2025-10-24	892.108
Gas Chromatography	TDP-Glucose_TMS_26	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=C1[O-]	standard polar	2025-10-24	2592.9
Gas Chromatography	TDP-Glucose_TMS_27	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=C1[O-]	standard polar	2025-10-24	1724.16
Gas Chromatography	TDP-Glucose_TMS_28	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=C1[O-]	standard polar	2025-10-24	600.897
Gas Chromatography	TDP-Glucose_TMS_29	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=C1[O-]	standard polar	2025-10-24	2467.29
Gas Chromatography	TDP-Glucose_TMS_30	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=C1[O-]	standard polar	2025-10-24	1635.13
Gas Chromatography	TDP-Glucose_TMS_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)[C@H]3O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N=C1[O-]	standard polar	2025-10-24	1254.87
Gas Chromatography	TDP-Glucose_TMS_32	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=C1[O-]	standard polar	2025-10-24	571.969
Gas Chromatography	TDP-Glucose_TMS_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[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C(=O)N=C1[O-]	standard polar	2025-10-24	1562.88
Gas Chromatography	TDP-Glucose_TMS_34	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=C1[O-]	standard polar	2025-10-24	1889.72
Gas Chromatography	TDP-Glucose_TMS_35	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=C1[O-]	standard polar	2025-10-24	2674.91
Gas Chromatography	TDP-Glucose_TMS_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[Si](C)(C)C)[C@H]3O)O[Si](C)(C)C)O2)C(=O)N=C1[O-]	standard polar	2025-10-24	1307.58
Gas Chromatography	TDP-Glucose_TMS_37	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=C1[O-]	standard polar	2025-10-24	2341.26
Gas Chromatography	TDP-Glucose_TMS_38	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=C1[O-]	standard polar	2025-10-24	1759.87
Gas Chromatography	TDP-Glucose_TMS_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)N=C1[O-]	standard polar	2025-10-24	2017.66
Gas Chromatography	TDP-Glucose_TMS_40	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=C1[O-]	standard polar	2025-10-24	2935.88
Gas Chromatography	TDP-Glucose_TMS_41	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=C1[O-]	standard polar	2025-10-24	2100.08
Gas Chromatography	TDP-Glucose_TMS_42	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)N=C1[O-]	standard polar	2025-10-24	1256.73
Gas Chromatography	TDP-Glucose_TMS_43	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)N=C1[O-]	standard polar	2025-10-24	2005.85
Gas Chromatography	TDP-Glucose_TMS_44	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)N=C1[O-]	standard polar	2025-10-24	2079.66
Gas Chromatography	TDP-Glucose_TMS_45	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)N=C1[O-]	standard polar	2025-10-24	1892.64
Gas Chromatography	TDP-Glucose_TMS_46	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)N=C1[O-]	standard polar	2025-10-24	2618.52
Gas Chromatography	TDP-Glucose_TMS_47	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)N=C1[O-]	standard polar	2025-10-24	2129.73
Gas Chromatography	TDP-Glucose_TMS_48	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)N=C1[O-]	standard polar	2025-10-24	885.982
Gas Chromatography	TDP-Glucose_TMS_49	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)N=C1[O-]	standard polar	2025-10-24	2235.57
Gas Chromatography	TDP-Glucose_TMS_50	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)N=C1[O-]	standard polar	2025-10-24	127.64
Gas Chromatography	TDP-Glucose_TMS_51	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)N=C1[O-]	standard polar	2025-10-24	1993.1
Gas Chromatography	TDP-Glucose_TMS_52	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)N=C1[O-]	standard polar	2025-10-24	2113.08
Gas Chromatography	TDP-Glucose_TMS_53	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)N=C1[O-]	standard polar	2025-10-24	2852.22
Gas Chromatography	TDP-Glucose_TMS_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[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N=C1[O-]	standard polar	2025-10-24	2043.3
Gas Chromatography	TDP-Glucose_TMS_55	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)N=C1[O-]	standard polar	2025-10-24	1492.09
Gas Chromatography	TDP-Glucose_TMS_56	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)N=C1[O-]	standard polar	2025-10-24	1471.07

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Name	SMPDB/PathBank	Species
Secondary Metabolites: Enterobacterial Common Antigen Biosynthesis 3		Escherichia coli Escherichia coli SMS-3-5 Escherichia coli UTI89 Escherichia coli 55989 Escherichia coli SE11 Escherichia coli CFT073 Klebsiella pneumoniae Methylococcus capsulatus Citrobacter koseri Proteus mirabilis Shigella boydii Shigella dysenteriae Shigella flexneri Shigella sonnei Sodalis glossinidius Enterobacter cancerogenus Citrobacter youngae Bacteroides massiliensis Escherichia albertii Subdoligranulum variabile Klebsiella variicola Actinobacillus pleuropneumoniae serovar 5b str. L20 Actinobacillus pleuropneumoniae serovar 3 str. JL03 Actinobacillus pleuropneumoniae serovar 7 str. AP76 Citrobacter koseri ATCC BAA-895 Clostridium botulinum A2 str. Kyoto Cronobacter sakazakii ATCC BAA-894 Enterobacter cloacae subsp. cloacae ATCC 13047 Escherichia coli APEC O1 Escherichia coli E24377A Escherichia coli O127:H6 str. E2348/69 Escherichia coli UMN026 Escherichia fergusonii ATCC 35469 Escherichia coli ED1a Escherichia coli IAI39 Klebsiella pneumoniae subsp. pneumoniae MGH 78578 Escherichia coli 042 Edwardsiella tarda FL6-60 Proteus mirabilis HI4320 Salmonella enterica subsp. enterica serovar Typhimurium str. LT2 Salmonella enterica subsp. enterica serovar Newport str. SL254 Salmonella enterica subsp. enterica serovar Heidelberg str. SL476 Salmonella enterica subsp. enterica serovar Agona str. SL483 Salmonella enterica subsp. enterica serovar Dublin str. CT02021853 Shigella sonnei Ss046 Shigella dysenteriae Sd197 Shigella flexneri 5 str. 8401 Yersinia enterocolitica subsp. enterocolitica 8081 Yersinia pseudotuberculosis IP 31758 Cedecea davisae Cedecea davisae DSM 4568 Citrobacter amalonaticus Citrobacter amalonaticus Y19 Citrobacter freundii Citrobacter youngae ATCC 29220 Enterobacter hormaechei Escherichia albertii TW07627 Klebsiella aerogenes Salmonella enterica subsp. enterica serovar Typhimurium Trabulsiella guamensis Trabulsiella guamensis ATCC 49490 Tatumella ptyseos Tatumella ptyseos ATCC 33301 Edwardsiella tarda Edwardsiella tarda ATCC 23685 Hafnia alvei Hafnia alvei ATCC 51873 Morganella morganii Morganella morganii subsp. morganii KT Providencia rustigianii DSM 4541 Providencia stuartii ATCC 25827 Serratia marcescens subsp. marcescens Db11 Yersinia enterocolitica Yersinia pestis Yersinia pseudotuberculosis Plesiomonas shigelloides 302-73 Actinobacillus pleuropneumoniae Subdoligranulum variabile DSM 15176 Klebsiella aerogenes KCTC 2190 Citrobacter rodentium ICC168 Cronobacter turicensis z3032 Dickeya zeae Ech1591 Dickeya dadantii Ech586 Dickeya dadantii 3937 Edwardsiella ictaluri 93-146 Enterobacter sp. 638 Enterobacter cloacae SCF1 Erwinia tasmaniensis Et1/99 Erwinia amylovora CFBP1430 Erwinia billingiae Eb661 Haemophilus parasuis SH0165 Klebsiella pneumoniae 342 Leptothrix cholodnii SP-6 Haemophilus ducreyi 35000HP Sodalis glossinidius str. 'morsitans' Pantoea ananatis LMG 20103 Pectobacterium atrosepticum SCRI1043 Pectobacterium carotovorum subsp. carotovorum PC1 Petrotoga mobilis SJ95 Photorhabdus luminescens subsp. laumondii TTO1 Photorhabdus asymbiotica subsp. asymbiotica ATCC 43949 Saccharophagus degradans 2-40 Salmonella enterica subsp. enterica serovar Paratyphi A str. Shigella flexneri 2a str. 301 Shigella boydii Sb227 Shigella boydii CDC 3083-94 Thermosipho africanus TCF52B Xenorhabdus bovienii SS-2004 Xenorhabdus nematophila ATCC 19061 Atlantibacter hermannii NBRC 105704 Klebsiella michiganensis KCTC 1686 Chania multitudinisentens RB-25

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0019238	Thymidine 5'-triphosphate	TDP-Glucose	Glucose-1-phosphate thymidylyltransferase 2		PathBank	31602464
MMDBr0019239	TDP-Glucose	dTDP-4-oxo-6-deoxy-D-glucose	dTDP-glucose 4,6-dehydratase 2	Hydration/dehydration of C-O bond	PathBank	31602464

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	2	Human ; Human feces; Human feces; pleural fluid plaque; bal	Unknown
Bacteria	Actinobacteria	2	Human
Bacteria/Eubacteria	Actinobacteria	5	Human
Bacteria/Eubacteria	Firmicutes	2	Human feces; Human
Bacteria/Eubacteria	Proteobacteria	11	Human ; Human feces; Human feces; pleural fluid plaque; bal	Unknown
Archaea/Archaea	Crenarchaeota	1
Viruses/Bamfordvirae	Nucleocytoviricota	1

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0304344

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030839

KNApSAcK ID

Not Available

Chemspider ID

26233430

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25202390

PDB ID

Not Available

ChEBI ID

57477

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]
Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for TDP-Glucose (MMDBc0030138)

MOL for #<Metabolite:0x00007f2e2caf3b40>

3D MOL for #<Metabolite:0x00007f2e2caf3b40>

3D SDF for #<Metabolite:0x00007f2e2caf3b40>

3D-SDF for #<Metabolite:0x00007f2e2caf3b40>

PDB for #<Metabolite:0x00007f2e2caf3b40>

3D PDB for #<Metabolite:0x00007f2e2caf3b40>

SMILES for #<Metabolite:0x00007f2e2caf3b40>

INCHI for #<Metabolite:0x00007f2e2caf3b40>

Structure for #<Metabolite:0x00007f2e2caf3b40>

3D Structure for #<Metabolite:0x00007f2e2caf3b40>