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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 09:04:19 UTC

Update Date

2021-09-24 09:04:19 UTC

HMDB ID

HMDB0304344

Secondary Accession Numbers

None

Metabolite Identification

Common Name

dTDP-alpha-D-glucose

Description

Tdp-glucose, also known as dtdp-glucose dianion or dtdp-A-D-glucose, is a member of the class of compounds known as pyrimidine nucleotide sugars. Pyrimidine nucleotide sugars are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group. Tdp-glucose is soluble (in water) and a moderately acidic compound (based on its pKa). Tdp-glucose can be found in a number of food items such as bog bilberry, red rice, grass pea, and highbush blueberry, which makes tdp-glucose a potential biomarker for the consumption of these food products. Tdp-glucose exists in all living organisms, ranging from bacteria to humans.

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>
HMDB0304344

> <DATABASE_NAME>
hmdb

> <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

View in JSmol View Stereo Labels

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

Chemical Formula

C₁₆H₂₄N₂O₁₆P₂

Average Molecular Weight

562.3131

Monoisotopic Molecular Weight

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 )

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.7	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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	213.595	32859911
AllCCS	[M+H-H2O]+	212.139	32859911
AllCCS	[M+Na]+	215.28	32859911
AllCCS	[M+NH4]+	214.909	32859911
AllCCS	[M-H]-	207.292	32859911
AllCCS	[M+Na-2H]-	208.036	32859911
AllCCS	[M+HCOO]-	209.001	32859911
DeepCCS	[M+H]+	186.63	30932474
DeepCCS	[M-H]-	184.735	30932474
DeepCCS	[M-2H]-	218.063	30932474
DeepCCS	[M+Na]+	192.408	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.3147 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.39 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1171.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	193.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	74.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	171.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	67.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	318.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	379.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	327.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	644.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	305.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1021.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	247.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	240.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	482.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	190.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	437.0 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dTDP-alpha-D-glucose 10V, Positive-QTOF	splash10-03di-0400090000-e84ef6b94465f5199f1f	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dTDP-alpha-D-glucose 20V, Positive-QTOF	splash10-0bvu-0270090000-2e01b8da2d014d64b396	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dTDP-alpha-D-glucose 40V, Positive-QTOF	splash10-06r5-9600000000-b5ba6089b44bf874cd03	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dTDP-alpha-D-glucose 10V, Negative-QTOF	splash10-03dl-6200090000-82e9e1ed737dff8e65a3	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dTDP-alpha-D-glucose 20V, Negative-QTOF	splash10-08or-9714070000-7061ef2924f2b946957c	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dTDP-alpha-D-glucose 40V, Negative-QTOF	splash10-0560-9210000000-f2da1af7f063ba4fb2e3	2015-09-15	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

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

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for dTDP-alpha-D-glucose (HMDB0304344)

MOL for HMDB0304344 (dTDP-alpha-D-glucose)

3D MOL for HMDB0304344 (dTDP-alpha-D-glucose)

3D SDF for HMDB0304344 (dTDP-alpha-D-glucose)

3D-SDF for HMDB0304344 (dTDP-alpha-D-glucose)

PDB for HMDB0304344 (dTDP-alpha-D-glucose)

3D PDB for HMDB0304344 (dTDP-alpha-D-glucose)

SMILES for HMDB0304344 (dTDP-alpha-D-glucose)

INCHI for HMDB0304344 (dTDP-alpha-D-glucose)

Structure for HMDB0304344 (dTDP-alpha-D-glucose)

3D Structure for HMDB0304344 (dTDP-alpha-D-glucose)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra