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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 06:24:26 UTC

Update Date

2022-03-07 03:18:00 UTC

HMDB ID

HMDB0062805

Secondary Accession Numbers

HMDB62805

Metabolite Identification

Common Name

DTDP-alpha-D-glucose(2-)

Description

TDP-Glucose 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. TDP-Glucose is an extremely weak basic (essentially neutral) compound (based on its pKa). TDP-Glucose exists in all living organisms, ranging from bacteria to humans.

Structure

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


  Mrv1652305171806102D          

 36 38  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388    0.3790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784   -0.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6499    0.6563    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4569    0.4848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8429    0.8279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8214    1.4633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6060    1.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2191    1.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0038    1.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6168    0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4015    1.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1753    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9599    2.4831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5622    2.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7337    3.5871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7776    2.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645    3.0773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -3.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -4.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487   -1.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  4 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
  6  1  1  0  0  0  0
 25 16  1  0  0  0  0
 33 27  1  0  0  0  0
 35  9  1  0  0  0  0
 36 31  1  0  0  0  0
M  END

HMDB0062805
     RDKit          3D
DTDP-alpha-D-glucose(2-)
 62 64  0  0  0  0  0  0  0  0999 V2000
   -8.3801   -1.1727    1.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7051   -0.2873    0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3348   -0.2847    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7019    0.4986   -0.5628 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2293    0.5125   -0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8425   -0.5728   -1.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0226   -1.4995   -0.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8635   -2.5032   -0.2526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6323   -0.6283    0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4342    0.2511    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2463    1.0988    1.1999 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840    2.1305    0.9612 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.5355    2.7409    2.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482    3.3436   -0.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    1.2518    0.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    1.3060    0.9957 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.6959    2.3099    0.3732 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4589    1.8132    2.5998 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4107   -0.2539    0.9856 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6941   -0.3079    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6321   -0.7374    1.3372 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9047   -0.4746    0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4389    0.8585    1.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7274    1.9525    0.8591 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9978   -0.7789   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6512    0.2774   -1.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9919   -1.9072   -0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0385   -2.8686    0.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6307   -1.2357   -0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4055   -0.4901   -1.9435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7634    0.1548    0.6103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4348    1.2697   -1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8319    2.0060   -2.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7727    1.2755   -1.3363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4481    0.5053   -0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8197    0.4711   -0.3785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1287   -0.5208    1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8859   -1.9668    0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6540   -1.5515    2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7352   -0.9149    0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8994    1.5202   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928   -0.2073   -2.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7016   -1.1225   -2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418   -1.9151   -1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5102   -2.9101    0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4782   -1.2621    1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505   -0.4226    0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5381    0.7841   -0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    4.2035    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296    1.0240    3.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9369    0.7100    0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5754   -1.2331    1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5085    0.9980    0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4662    0.8644    2.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    2.7302    0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0291   -1.1544   -0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3865    0.5821   -1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1430   -2.3730   -1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1921   -3.7706   -0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7985   -1.9656   -0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6511   -1.0239   -2.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3619    0.8729   -1.1295 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  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 14 49  1  0
 18 50  1  0
 20 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 29 60  1  0
 30 61  1  0
 36 62  1  0
M  END


  Mrv1652305171806102D          

 36 38  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388    0.3790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784   -0.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6499    0.6563    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4569    0.4848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8429    0.8279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8214    1.4633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6060    1.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2191    1.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0038    1.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6168    0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4015    1.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1753    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9599    2.4831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5622    2.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7337    3.5871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7776    2.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645    3.0773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -3.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -4.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487   -1.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  4 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
  6  1  1  0  0  0  0
 25 16  1  0  0  0  0
 33 27  1  0  0  0  0
 35  9  1  0  0  0  0
 36 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062805

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CN(C2CC(O)C(COP(O)(=O)OP(O)(=O)OC3OC(CO)C(O)C(O)C3O)O2)C(=O)N=C1O

> <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)

> <INCHI_KEY>
YSYKRGRSMLTJNL-UHFFFAOYSA-N

> <FORMULA>
C16H26N2O16P2

> <MOLECULAR_WEIGHT>
564.33

> <EXACT_MASS>
564.075756761

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
47.84525253583033

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.14

> <JCHEM_LOGP>
-3.332918722

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1763183015285588

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7326044692284972

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810995834520586

> <JCHEM_POLAR_SURFACE_AREA>
274.8

> <JCHEM_REFRACTIVITY>
109.62389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[hydroxy([3-hydroxy-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy)phosphoryl]oxy([3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062805
     RDKit          3D
DTDP-alpha-D-glucose(2-)
 62 64  0  0  0  0  0  0  0  0999 V2000
   -8.3801   -1.1727    1.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7051   -0.2873    0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3348   -0.2847    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7019    0.4986   -0.5628 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2293    0.5125   -0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8425   -0.5728   -1.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0226   -1.4995   -0.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8635   -2.5032   -0.2526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6323   -0.6283    0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4342    0.2511    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2463    1.0988    1.1999 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840    2.1305    0.9612 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.5355    2.7409    2.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482    3.3436   -0.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    1.2518    0.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    1.3060    0.9957 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.6959    2.3099    0.3732 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4589    1.8132    2.5998 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4107   -0.2539    0.9856 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6941   -0.3079    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6321   -0.7374    1.3372 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9047   -0.4746    0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4389    0.8585    1.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7274    1.9525    0.8591 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9978   -0.7789   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6512    0.2774   -1.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9919   -1.9072   -0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0385   -2.8686    0.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6307   -1.2357   -0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4055   -0.4901   -1.9435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7634    0.1548    0.6103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4348    1.2697   -1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8319    2.0060   -2.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7727    1.2755   -1.3363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4481    0.5053   -0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8197    0.4711   -0.3785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1287   -0.5208    1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8859   -1.9668    0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6540   -1.5515    2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7352   -0.9149    0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8994    1.5202   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928   -0.2073   -2.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7016   -1.1225   -2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418   -1.9151   -1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5102   -2.9101    0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4782   -1.2621    1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505   -0.4226    0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5381    0.7841   -0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    4.2035    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296    1.0240    3.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9369    0.7100    0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5754   -1.2331    1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5085    0.9980    0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4662    0.8644    2.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    2.7302    0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0291   -1.1544   -0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3865    0.5821   -1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1430   -2.3730   -1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1921   -3.7706   -0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7985   -1.9656   -0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6511   -1.0239   -2.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3619    0.8729   -1.1295 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  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 14 49  1  0
 18 50  1  0
 20 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 29 60  1  0
 30 61  1  0
 36 62  1  0
M  END

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.564  -4.680   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.088  -3.215   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.377  -2.739   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.697  -1.233   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0      -3.162  -0.757   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0      -2.686   0.708   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -4.626  -0.281   0.000  0.00  0.00           O+0
HETATM   12  P   UNK     0      -4.946   1.225   0.000  0.00  0.00           P+0
HETATM   13  O   UNK     0      -6.453   0.905   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -3.440   1.545   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -5.267   2.732   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -6.731   3.207   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -7.876   2.177   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -9.340   2.653   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.485   1.622   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -11.949   2.098   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -9.661   4.159   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -11.125   4.635   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -8.516   5.190   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -8.836   6.696   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -7.051   4.714   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.907   5.744   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0       3.009  -5.926   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       4.540  -5.765   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.446  -7.011   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.977  -6.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.819  -8.417   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       3.288  -8.578   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       2.382  -7.333   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.851  -7.494   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -3.638  -2.222   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.724  -9.663   0.000  0.00  0.00           O+0
CONECT    1    2    3    6                                                  
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5   27                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    1                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   35                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   16                                                  
CONECT   26   25                                                            
CONECT   27    4   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   27                                                  
CONECT   34   33                                                            
CONECT   35    9                                                            
CONECT   36   31                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

COMPND    HMDB0062805
HETATM    1  C1  UNL     1      -8.380  -1.173   1.363  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.705  -0.287   0.373  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.335  -0.285   0.319  1.00  0.00           C  
HETATM    4  N1  UNL     1      -5.702   0.499  -0.563  1.00  0.00           N  
HETATM    5  C4  UNL     1      -4.229   0.513  -0.636  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.842  -0.573  -1.594  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.023  -1.500  -0.745  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.863  -2.503  -0.253  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.632  -0.628   0.424  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.434   0.251   0.126  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.246   1.099   1.200  1.00  0.00           O  
HETATM   12  P1  UNL     1       0.084   2.130   0.961  1.00  0.00           P  
HETATM   13  O3  UNL     1       0.535   2.741   2.260  1.00  0.00           O  
HETATM   14  O4  UNL     1      -0.448   3.344  -0.117  1.00  0.00           O  
HETATM   15  O5  UNL     1       1.279   1.252   0.190  1.00  0.00           O  
HETATM   16  P2  UNL     1       2.768   1.306   0.996  1.00  0.00           P  
HETATM   17  O6  UNL     1       3.696   2.310   0.373  1.00  0.00           O  
HETATM   18  O7  UNL     1       2.459   1.813   2.600  1.00  0.00           O  
HETATM   19  O8  UNL     1       3.411  -0.254   0.986  1.00  0.00           O  
HETATM   20  C9  UNL     1       4.694  -0.308   0.427  1.00  0.00           C  
HETATM   21  O9  UNL     1       5.632  -0.737   1.337  1.00  0.00           O  
HETATM   22  C10 UNL     1       6.905  -0.475   0.864  1.00  0.00           C  
HETATM   23  C11 UNL     1       7.439   0.859   1.267  1.00  0.00           C  
HETATM   24  O10 UNL     1       6.727   1.952   0.859  1.00  0.00           O  
HETATM   25  C12 UNL     1       6.998  -0.779  -0.607  1.00  0.00           C  
HETATM   26  O11 UNL     1       6.651   0.277  -1.407  1.00  0.00           O  
HETATM   27  C13 UNL     1       5.992  -1.907  -0.887  1.00  0.00           C  
HETATM   28  O12 UNL     1       6.038  -2.869   0.139  1.00  0.00           O  
HETATM   29  C14 UNL     1       4.631  -1.236  -0.778  1.00  0.00           C  
HETATM   30  O13 UNL     1       4.405  -0.490  -1.943  1.00  0.00           O  
HETATM   31  O14 UNL     1      -3.763   0.155   0.610  1.00  0.00           O  
HETATM   32  C15 UNL     1      -6.435   1.270  -1.380  1.00  0.00           C  
HETATM   33  O15 UNL     1      -5.832   2.006  -2.209  1.00  0.00           O  
HETATM   34  N2  UNL     1      -7.773   1.275  -1.336  1.00  0.00           N  
HETATM   35  C16 UNL     1      -8.448   0.505  -0.467  1.00  0.00           C  
HETATM   36  O16 UNL     1      -9.820   0.471  -0.378  1.00  0.00           O  
HETATM   37  H1  UNL     1      -9.129  -0.521   1.889  1.00  0.00           H  
HETATM   38  H2  UNL     1      -8.886  -1.967   0.785  1.00  0.00           H  
HETATM   39  H3  UNL     1      -7.654  -1.551   2.094  1.00  0.00           H  
HETATM   40  H4  UNL     1      -5.735  -0.915   0.992  1.00  0.00           H  
HETATM   41  H5  UNL     1      -3.899   1.520  -0.930  1.00  0.00           H  
HETATM   42  H6  UNL     1      -3.193  -0.207  -2.417  1.00  0.00           H  
HETATM   43  H7  UNL     1      -4.702  -1.122  -2.005  1.00  0.00           H  
HETATM   44  H8  UNL     1      -2.142  -1.915  -1.276  1.00  0.00           H  
HETATM   45  H9  UNL     1      -3.510  -2.910   0.570  1.00  0.00           H  
HETATM   46  H10 UNL     1      -2.478  -1.262   1.303  1.00  0.00           H  
HETATM   47  H11 UNL     1      -0.551  -0.423   0.067  1.00  0.00           H  
HETATM   48  H12 UNL     1      -1.538   0.784  -0.826  1.00  0.00           H  
HETATM   49  H13 UNL     1      -0.000   4.203   0.060  1.00  0.00           H  
HETATM   50  H14 UNL     1       2.330   1.024   3.195  1.00  0.00           H  
HETATM   51  H15 UNL     1       4.937   0.710   0.111  1.00  0.00           H  
HETATM   52  H16 UNL     1       7.575  -1.233   1.387  1.00  0.00           H  
HETATM   53  H17 UNL     1       8.509   0.998   0.975  1.00  0.00           H  
HETATM   54  H18 UNL     1       7.466   0.864   2.396  1.00  0.00           H  
HETATM   55  H19 UNL     1       7.329   2.730   0.753  1.00  0.00           H  
HETATM   56  H20 UNL     1       8.029  -1.154  -0.839  1.00  0.00           H  
HETATM   57  H21 UNL     1       7.387   0.582  -1.969  1.00  0.00           H  
HETATM   58  H22 UNL     1       6.143  -2.373  -1.864  1.00  0.00           H  
HETATM   59  H23 UNL     1       6.192  -3.771  -0.235  1.00  0.00           H  
HETATM   60  H24 UNL     1       3.798  -1.966  -0.706  1.00  0.00           H  
HETATM   61  H25 UNL     1       4.651  -1.024  -2.734  1.00  0.00           H  
HETATM   62  H26 UNL     1     -10.362   0.873  -1.129  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    3   35
CONECT    3    4   40
CONECT    4    5   32
CONECT    5    6   31   41
CONECT    6    7   42   43
CONECT    7    8    9   44
CONECT    8   45
CONECT    9   10   31   46
CONECT   10   11   47   48
CONECT   11   12
CONECT   12   13   13   14   15
CONECT   14   49
CONECT   15   16
CONECT   16   17   17   18   19
CONECT   18   50
CONECT   19   20
CONECT   20   21   29   51
CONECT   21   22
CONECT   22   23   25   52
CONECT   23   24   53   54
CONECT   24   55
CONECT   25   26   27   56
CONECT   26   57
CONECT   27   28   29   58
CONECT   28   59
CONECT   29   30   60
CONECT   30   61
CONECT   32   33   33   34
CONECT   34   35   35
CONECT   35   36
CONECT   36   62
END

HMDB0062805
     RDKit          3D
DTDP-alpha-D-glucose(2-)
 62 64  0  0  0  0  0  0  0  0999 V2000
   -8.3801   -1.1727    1.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7051   -0.2873    0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3348   -0.2847    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7019    0.4986   -0.5628 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2293    0.5125   -0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8425   -0.5728   -1.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0226   -1.4995   -0.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8635   -2.5032   -0.2526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6323   -0.6283    0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4342    0.2511    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2463    1.0988    1.1999 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840    2.1305    0.9612 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.5355    2.7409    2.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482    3.3436   -0.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    1.2518    0.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    1.3060    0.9957 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.6959    2.3099    0.3732 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4589    1.8132    2.5998 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4107   -0.2539    0.9856 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6941   -0.3079    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6321   -0.7374    1.3372 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9047   -0.4746    0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4389    0.8585    1.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7274    1.9525    0.8591 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9978   -0.7789   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6512    0.2774   -1.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9919   -1.9072   -0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0385   -2.8686    0.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6307   -1.2357   -0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4055   -0.4901   -1.9435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7634    0.1548    0.6103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4348    1.2697   -1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8319    2.0060   -2.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7727    1.2755   -1.3363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4481    0.5053   -0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8197    0.4711   -0.3785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1287   -0.5208    1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8859   -1.9668    0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6540   -1.5515    2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7352   -0.9149    0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8994    1.5202   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928   -0.2073   -2.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7016   -1.1225   -2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418   -1.9151   -1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5102   -2.9101    0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4782   -1.2621    1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505   -0.4226    0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5381    0.7841   -0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    4.2035    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296    1.0240    3.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9369    0.7100    0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5754   -1.2331    1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5085    0.9980    0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4662    0.8644    2.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    2.7302    0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0291   -1.1544   -0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3865    0.5821   -1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1430   -2.3730   -1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1921   -3.7706   -0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7985   -1.9656   -0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6511   -1.0239   -2.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3619    0.8729   -1.1295 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  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 14 49  1  0
 18 50  1  0
 20 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 29 60  1  0
 30 61  1  0
 36 62  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

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

Chemical Formula

C₁₆H₂₆N₂O₁₆P₂

Average Molecular Weight

564.33

Monoisotopic Molecular Weight

564.075756761

IUPAC Name

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

Traditional Name

[hydroxy([3-hydroxy-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy)phosphoryl]oxy([3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

CC1=CN(C2CC(O)C(COP(O)(=O)OP(O)(=O)OC3OC(CO)C(O)C(O)C3O)O2)C(=O)N=C1O

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)

InChI Key

YSYKRGRSMLTJNL-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleotides

Sub Class

Pyrimidine nucleotide sugars

Direct Parent

Pyrimidine nucleotide sugars

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Secondary Metabolites: Enterobacterial Common Antigen Biosynthesis 3 (PathBank: SMP0002060)

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	33 g/l	ALOGPS
LogP	-1.70	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.1	ALOGPS
logP	-3.3	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	1.73	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	274.8 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	109.62 m³·mol⁻¹	ChemAxon
Polarizability	47.85 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	170.476	30932474
DeepCCS	[M-H]-	167.914	30932474
DeepCCS	[M-2H]-	202.316	30932474
DeepCCS	[M+Na]+	178.239	30932474
AllCCS	[M+H]+	215.3	32859911
AllCCS	[M+H-H2O]+	213.9	32859911
AllCCS	[M+NH4]+	216.6	32859911
AllCCS	[M+Na]+	217.0	32859911
AllCCS	[M-H]-	209.2	32859911
AllCCS	[M+Na-2H]-	210.5	32859911
AllCCS	[M+HCOO]-	212.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
DTDP-alpha-D-glucose(2-)	CC1=CN(C2CC(O)C(COP(O)(=O)OP(O)(=O)OC3OC(CO)C(O)C(O)C3O)O2)C(=O)N=C1O	4319.7	Standard polar	33892256
DTDP-alpha-D-glucose(2-)	CC1=CN(C2CC(O)C(COP(O)(=O)OP(O)(=O)OC3OC(CO)C(O)C(O)C3O)O2)C(=O)N=C1O	3345.6	Standard non polar	33892256
DTDP-alpha-D-glucose(2-)	CC1=CN(C2CC(O)C(COP(O)(=O)OP(O)(=O)OC3OC(CO)C(O)C(O)C3O)O2)C(=O)N=C1O	4694.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
DTDP-alpha-D-glucose(2-),1TMS,isomer #1	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O)C3O)O2)C(=O)N=C1O	4588.2	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),1TMS,isomer #2	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(O)OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)O2)C(=O)N=C1O	4552.1	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),1TMS,isomer #3	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)O2)C(=O)N=C1O	4565.8	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),1TMS,isomer #4	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)O2)C(=O)N=C1O	4562.1	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),1TMS,isomer #5	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)O2)C(=O)N=C1O	4576.4	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),1TMS,isomer #6	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O)C3O)O2)C(=O)N=C1O[Si](C)(C)C	4529.6	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),1TMS,isomer #7	CC1=CN(C2CC(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC3OC(CO)C(O)C(O)C3O)O2)C(=O)N=C1O	4620.1	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),1TMS,isomer #8	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(OC3OC(CO)C(O)C(O)C3O)O[Si](C)(C)C)O2)C(=O)N=C1O	4624.0	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TMS,isomer #1	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O)OP(=O)(O)OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)O2)C(=O)N=C1O	4485.9	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TMS,isomer #10	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(O)OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)O2)C(=O)N=C1O	4480.7	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TMS,isomer #11	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(O)OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)O2)C(=O)N=C1O[Si](C)(C)C	4423.5	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TMS,isomer #12	CC1=CN(C2CC(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)O2)C(=O)N=C1O	4503.3	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TMS,isomer #13	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)O[Si](C)(C)C)O2)C(=O)N=C1O	4507.4	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TMS,isomer #14	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)O2)C(=O)N=C1O	4473.6	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TMS,isomer #15	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)O2)C(=O)N=C1O	4472.6	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TMS,isomer #16	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)O2)C(=O)N=C1O[Si](C)(C)C	4426.9	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TMS,isomer #17	CC1=CN(C2CC(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)O2)C(=O)N=C1O	4524.3	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TMS,isomer #18	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)O[Si](C)(C)C)O2)C(=O)N=C1O	4524.5	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TMS,isomer #19	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O2)C(=O)N=C1O	4479.5	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TMS,isomer #2	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)O2)C(=O)N=C1O	4490.9	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TMS,isomer #20	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)O2)C(=O)N=C1O[Si](C)(C)C	4403.5	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TMS,isomer #21	CC1=CN(C2CC(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)O2)C(=O)N=C1O	4503.7	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TMS,isomer #22	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)O[Si](C)(C)C)O2)C(=O)N=C1O	4503.1	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TMS,isomer #23	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	4439.2	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TMS,isomer #24	CC1=CN(C2CC(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)O2)C(=O)N=C1O	4525.1	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TMS,isomer #25	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N=C1O	4530.8	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TMS,isomer #26	CC1=CN(C2CC(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC3OC(CO)C(O)C(O)C3O)O2)C(=O)N=C1O[Si](C)(C)C	4496.7	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TMS,isomer #27	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(OC3OC(CO)C(O)C(O)C3O)O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	4491.2	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TMS,isomer #28	CC1=CN(C2CC(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(OC3OC(CO)C(O)C(O)C3O)O[Si](C)(C)C)O2)C(=O)N=C1O	4567.0	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TMS,isomer #3	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)O2)C(=O)N=C1O	4479.2	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TMS,isomer #4	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)O2)C(=O)N=C1O	4503.4	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TMS,isomer #5	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O)C3O)O2)C(=O)N=C1O[Si](C)(C)C	4464.3	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TMS,isomer #6	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC3OC(CO)C(O)C(O)C3O)O2)C(=O)N=C1O	4541.9	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TMS,isomer #7	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O)OP(=O)(OC3OC(CO)C(O)C(O)C3O)O[Si](C)(C)C)O2)C(=O)N=C1O	4542.1	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TMS,isomer #8	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(O)OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)O2)C(=O)N=C1O	4474.6	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TMS,isomer #9	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(O)OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)O2)C(=O)N=C1O	4449.0	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #1	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O)OP(=O)(O)OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)O2)C(=O)N=C1O	4363.3	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #10	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)O2)C(=O)N=C1O	4390.0	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #11	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O)OP(=O)(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)O[Si](C)(C)C)O2)C(=O)N=C1O	4382.0	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #12	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O2)C(=O)N=C1O	4373.1	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #13	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)O2)C(=O)N=C1O[Si](C)(C)C	4294.9	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #14	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)O2)C(=O)N=C1O	4366.5	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #15	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O)OP(=O)(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)O[Si](C)(C)C)O2)C(=O)N=C1O	4354.7	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #16	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	4325.3	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #17	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)O2)C(=O)N=C1O	4381.5	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #18	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O)OP(=O)(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N=C1O	4377.4	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #19	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC3OC(CO)C(O)C(O)C3O)O2)C(=O)N=C1O[Si](C)(C)C	4352.4	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #2	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O)OP(=O)(O)OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)O2)C(=O)N=C1O	4335.8	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #20	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O)OP(=O)(OC3OC(CO)C(O)C(O)C3O)O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	4343.3	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #21	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)OP(=O)(OC3OC(CO)C(O)C(O)C3O)O[Si](C)(C)C)O2)C(=O)N=C1O	4403.0	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #22	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(O)OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)O2)C(=O)N=C1O	4352.7	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #23	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(O)OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)O2)C(=O)N=C1O	4364.6	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #24	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(O)OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)O2)C(=O)N=C1O[Si](C)(C)C	4288.7	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #25	CC1=CN(C2CC(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)O2)C(=O)N=C1O	4361.4	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #26	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)O[Si](C)(C)C)O2)C(=O)N=C1O	4361.0	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #27	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(O)OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O2)C(=O)N=C1O	4345.8	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #28	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(O)OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)O2)C(=O)N=C1O[Si](C)(C)C	4265.1	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #29	CC1=CN(C2CC(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)O2)C(=O)N=C1O	4338.2	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #3	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O)OP(=O)(O)OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)O2)C(=O)N=C1O	4368.1	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #30	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)O[Si](C)(C)C)O2)C(=O)N=C1O	4336.3	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #31	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(O)OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	4297.1	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #32	CC1=CN(C2CC(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)O2)C(=O)N=C1O	4362.7	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #33	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N=C1O	4366.2	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #34	CC1=CN(C2CC(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)O2)C(=O)N=C1O[Si](C)(C)C	4302.3	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #35	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	4301.6	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #36	CC1=CN(C2CC(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)O[Si](C)(C)C)O2)C(=O)N=C1O	4378.5	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #37	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O2)C(=O)N=C1O	4387.7	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #38	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)O2)C(=O)N=C1O[Si](C)(C)C	4296.1	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #39	CC1=CN(C2CC(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)O2)C(=O)N=C1O	4377.4	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #4	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O)OP(=O)(O)OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)O2)C(=O)N=C1O[Si](C)(C)C	4295.7	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #40	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)O[Si](C)(C)C)O2)C(=O)N=C1O	4372.1	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #41	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	4299.8	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #42	CC1=CN(C2CC(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)O2)C(=O)N=C1O	4384.7	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #43	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N=C1O	4380.8	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #44	CC1=CN(C2CC(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)O2)C(=O)N=C1O[Si](C)(C)C	4323.7	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #45	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	4319.3	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #46	CC1=CN(C2CC(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)O[Si](C)(C)C)O2)C(=O)N=C1O	4404.4	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #47	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	4295.3	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #48	CC1=CN(C2CC(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O2)C(=O)N=C1O	4369.3	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #49	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N=C1O	4358.0	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #5	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)O2)C(=O)N=C1O	4356.6	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #50	CC1=CN(C2CC(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)O2)C(=O)N=C1O[Si](C)(C)C	4299.7	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #51	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	4294.5	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #52	CC1=CN(C2CC(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)O[Si](C)(C)C)O2)C(=O)N=C1O	4378.1	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #53	CC1=CN(C2CC(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	4325.0	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #54	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	4320.7	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #55	CC1=CN(C2CC(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N=C1O	4392.7	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #56	CC1=CN(C2CC(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(OC3OC(CO)C(O)C(O)C3O)O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	4356.4	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #6	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O)OP(=O)(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)O[Si](C)(C)C)O2)C(=O)N=C1O	4359.6	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #7	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)O2)C(=O)N=C1O	4378.1	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #8	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)O2)C(=O)N=C1O	4380.3	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),3TMS,isomer #9	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)O2)C(=O)N=C1O[Si](C)(C)C	4323.3	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #1	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O)OP(=O)(O)OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)O2)C(=O)N=C1O	4254.7	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #10	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O)OP(=O)(O)OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	4179.0	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #11	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)O2)C(=O)N=C1O	4261.9	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #12	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O)OP(=O)(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N=C1O	4260.8	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #13	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)O2)C(=O)N=C1O[Si](C)(C)C	4188.8	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #14	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O)OP(=O)(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	4186.5	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #15	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)OP(=O)(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)O[Si](C)(C)C)O2)C(=O)N=C1O	4273.6	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #16	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O2)C(=O)N=C1O	4277.2	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #17	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)O2)C(=O)N=C1O[Si](C)(C)C	4190.3	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #18	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)O2)C(=O)N=C1O	4270.2	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #19	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O)OP(=O)(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)O[Si](C)(C)C)O2)C(=O)N=C1O	4262.4	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #2	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O)OP(=O)(O)OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)O2)C(=O)N=C1O	4274.9	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #20	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	4207.6	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #21	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)O2)C(=O)N=C1O	4291.4	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #22	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O)OP(=O)(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N=C1O	4279.6	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #23	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)O2)C(=O)N=C1O[Si](C)(C)C	4223.8	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #24	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O)OP(=O)(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	4220.0	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #25	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)OP(=O)(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)O[Si](C)(C)C)O2)C(=O)N=C1O	4290.3	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #26	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	4181.4	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #27	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O2)C(=O)N=C1O	4262.6	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #28	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O)OP(=O)(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N=C1O	4249.2	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #29	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)O2)C(=O)N=C1O[Si](C)(C)C	4194.8	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #3	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O)OP(=O)(O)OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)O2)C(=O)N=C1O[Si](C)(C)C	4181.4	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #30	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O)OP(=O)(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	4187.0	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #31	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)OP(=O)(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)O[Si](C)(C)C)O2)C(=O)N=C1O	4255.1	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #32	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	4208.5	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #33	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O)OP(=O)(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	4206.4	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #34	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)OP(=O)(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N=C1O	4289.0	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #35	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)OP(=O)(OC3OC(CO)C(O)C(O)C3O)O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	4239.5	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #36	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(O)OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O2)C(=O)N=C1O	4275.6	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #37	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(O)OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)O2)C(=O)N=C1O[Si](C)(C)C	4176.8	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #38	CC1=CN(C2CC(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)O2)C(=O)N=C1O	4267.0	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #39	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)O[Si](C)(C)C)O2)C(=O)N=C1O	4263.5	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #4	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)O2)C(=O)N=C1O	4263.1	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #40	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(O)OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	4194.9	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #41	CC1=CN(C2CC(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)O2)C(=O)N=C1O	4286.4	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #42	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N=C1O	4281.2	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #43	CC1=CN(C2CC(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)O2)C(=O)N=C1O[Si](C)(C)C	4194.9	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #44	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	4193.1	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #45	CC1=CN(C2CC(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)O[Si](C)(C)C)O2)C(=O)N=C1O	4276.1	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #46	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(O)OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	4165.1	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #47	CC1=CN(C2CC(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O2)C(=O)N=C1O	4258.5	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #48	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N=C1O	4252.6	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #49	CC1=CN(C2CC(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)O2)C(=O)N=C1O[Si](C)(C)C	4179.3	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #5	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O)OP(=O)(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)O[Si](C)(C)C)O2)C(=O)N=C1O	4257.5	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #50	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	4175.0	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #51	CC1=CN(C2CC(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)O[Si](C)(C)C)O2)C(=O)N=C1O	4250.2	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #52	CC1=CN(C2CC(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	4188.4	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #53	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	4189.6	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #54	CC1=CN(C2CC(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N=C1O	4276.1	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #55	CC1=CN(C2CC(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	4202.6	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #56	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	4195.6	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #57	CC1=CN(C2CC(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O2)C(=O)N=C1O	4284.1	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #58	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N=C1O	4278.2	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #59	CC1=CN(C2CC(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)O2)C(=O)N=C1O[Si](C)(C)C	4206.0	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #6	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O)OP(=O)(O)OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O2)C(=O)N=C1O	4246.7	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #60	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	4201.7	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #61	CC1=CN(C2CC(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)O[Si](C)(C)C)O2)C(=O)N=C1O	4284.9	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #62	CC1=CN(C2CC(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	4222.8	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #63	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	4219.4	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #64	CC1=CN(C2CC(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N=C1O	4299.8	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #65	CC1=CN(C2CC(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	4234.1	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #66	CC1=CN(C2CC(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	4193.8	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #67	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	4187.8	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #68	CC1=CN(C2CC(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N=C1O	4270.4	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #69	CC1=CN(C2CC(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	4203.1	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #7	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O)OP(=O)(O)OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)O2)C(=O)N=C1O[Si](C)(C)C	4164.1	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #70	CC1=CN(C2CC(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	4220.0	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #8	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)O2)C(=O)N=C1O	4238.0	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),4TMS,isomer #9	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O)OP(=O)(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)O[Si](C)(C)C)O2)C(=O)N=C1O	4231.4	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),1TBDMS,isomer #1	CC1=CN(C2CC(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O)C3O)O2)C(=O)N=C1O	4820.7	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),1TBDMS,isomer #2	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(O)OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)O2)C(=O)N=C1O	4771.0	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),1TBDMS,isomer #3	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)O2)C(=O)N=C1O	4802.5	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),1TBDMS,isomer #4	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)O2)C(=O)N=C1O	4794.8	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),1TBDMS,isomer #5	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O	4799.1	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),1TBDMS,isomer #6	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O)C3O)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	4764.0	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),1TBDMS,isomer #7	CC1=CN(C2CC(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OC3OC(CO)C(O)C(O)C3O)O2)C(=O)N=C1O	4838.4	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),1TBDMS,isomer #8	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(OC3OC(CO)C(O)C(O)C3O)O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O	4839.1	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TBDMS,isomer #1	CC1=CN(C2CC(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)OP(=O)(O)OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)O2)C(=O)N=C1O	4849.2	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TBDMS,isomer #10	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(O)OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O	4837.6	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TBDMS,isomer #11	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(O)OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	4820.5	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TBDMS,isomer #12	CC1=CN(C2CC(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)O2)C(=O)N=C1O	4882.6	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TBDMS,isomer #13	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O	4887.5	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TBDMS,isomer #14	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)O2)C(=O)N=C1O	4843.9	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TBDMS,isomer #15	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O	4847.8	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TBDMS,isomer #16	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	4826.3	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TBDMS,isomer #17	CC1=CN(C2CC(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)O2)C(=O)N=C1O	4907.4	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TBDMS,isomer #18	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O	4910.0	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TBDMS,isomer #19	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O	4847.2	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TBDMS,isomer #2	CC1=CN(C2CC(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)O2)C(=O)N=C1O	4862.5	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TBDMS,isomer #20	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	4812.2	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TBDMS,isomer #21	CC1=CN(C2CC(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)O2)C(=O)N=C1O	4885.9	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TBDMS,isomer #22	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O	4888.7	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TBDMS,isomer #23	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	4821.7	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TBDMS,isomer #24	CC1=CN(C2CC(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O	4903.8	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TBDMS,isomer #25	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O	4909.8	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TBDMS,isomer #26	CC1=CN(C2CC(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OC3OC(CO)C(O)C(O)C3O)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	4893.6	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TBDMS,isomer #27	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(OC3OC(CO)C(O)C(O)C3O)O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	4889.0	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TBDMS,isomer #28	CC1=CN(C2CC(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(OC3OC(CO)C(O)C(O)C3O)O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O	4953.5	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TBDMS,isomer #3	CC1=CN(C2CC(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)O2)C(=O)N=C1O	4850.4	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TBDMS,isomer #4	CC1=CN(C2CC(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O	4857.5	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TBDMS,isomer #5	CC1=CN(C2CC(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O)C3O)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	4866.9	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TBDMS,isomer #6	CC1=CN(C2CC(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OC3OC(CO)C(O)C(O)C3O)O2)C(=O)N=C1O	4932.1	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TBDMS,isomer #7	CC1=CN(C2CC(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)OP(=O)(OC3OC(CO)C(O)C(O)C3O)O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O	4931.5	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TBDMS,isomer #8	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(O)OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)O2)C(=O)N=C1O	4831.6	Semi standard non polar	33892256
DTDP-alpha-D-glucose(2-),2TBDMS,isomer #9	CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(O)OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)O2)C(=O)N=C1O	4835.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - DTDP-alpha-D-glucose(2-) GC-MS ("DTDP-alpha-D-glucose(2-),1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DTDP-alpha-D-glucose(2-) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DTDP-alpha-D-glucose(2-) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DTDP-alpha-D-glucose(2-) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DTDP-alpha-D-glucose(2-) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DTDP-alpha-D-glucose(2-) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DTDP-alpha-D-glucose(2-) GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DTDP-alpha-D-glucose(2-) GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DTDP-alpha-D-glucose(2-) GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DTDP-alpha-D-glucose(2-) GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DTDP-alpha-D-glucose(2-) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DTDP-alpha-D-glucose(2-) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DTDP-alpha-D-glucose(2-) GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DTDP-alpha-D-glucose(2-) GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DTDP-alpha-D-glucose(2-) GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DTDP-alpha-D-glucose(2-) GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DTDP-alpha-D-glucose(2-) GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DTDP-alpha-D-glucose(2-) GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DTDP-alpha-D-glucose(2-) GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DTDP-alpha-D-glucose(2-) GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DTDP-alpha-D-glucose(2-) GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DTDP-alpha-D-glucose(2-) GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DTDP-alpha-D-glucose(2-) GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DTDP-alpha-D-glucose(2-) GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DTDP-alpha-D-glucose(2-) GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DTDP-alpha-D-glucose(2-) 10V, Positive-QTOF	splash10-004i-0900000000-007408e906f9b82719f8	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DTDP-alpha-D-glucose(2-) 20V, Positive-QTOF	splash10-004i-3911000000-8aa35ab0b7ba3b906175	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DTDP-alpha-D-glucose(2-) 40V, Positive-QTOF	splash10-004i-3900000000-1bf23c1170b134473209	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DTDP-alpha-D-glucose(2-) 10V, Negative-QTOF	splash10-08gi-1602390000-517093fab5c619d794e9	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DTDP-alpha-D-glucose(2-) 20V, Negative-QTOF	splash10-0200-7906020000-ecb8c04f38187851343e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DTDP-alpha-D-glucose(2-) 40V, Negative-QTOF	splash10-0a6u-4901000000-590c22a63eb09b149cd3	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DTDP-alpha-D-glucose(2-) 10V, Negative-QTOF	splash10-03di-0000090000-8f29a3c906f3db90006b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DTDP-alpha-D-glucose(2-) 20V, Negative-QTOF	splash10-01ta-7101790000-c70adb8cc68ed728cc31	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DTDP-alpha-D-glucose(2-) 40V, Negative-QTOF	splash10-001i-6719100000-068f18d0d0a95793ae09	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DTDP-alpha-D-glucose(2-) 10V, Positive-QTOF	splash10-00or-0901070000-0581bc259e695f0b6099	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DTDP-alpha-D-glucose(2-) 20V, Positive-QTOF	splash10-004i-3920010000-95aba016fec4045ad452	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DTDP-alpha-D-glucose(2-) 40V, Positive-QTOF	splash10-072d-7921000000-7dadeb98dd59f29c1198	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

684

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for DTDP-alpha-D-glucose(2-) (HMDB0062805)

MOL for HMDB0062805 (DTDP-alpha-D-glucose(2-))

3D MOL for HMDB0062805 (DTDP-alpha-D-glucose(2-))

3D SDF for HMDB0062805 (DTDP-alpha-D-glucose(2-))

3D-SDF for HMDB0062805 (DTDP-alpha-D-glucose(2-))

PDB for HMDB0062805 (DTDP-alpha-D-glucose(2-))

3D PDB for HMDB0062805 (DTDP-alpha-D-glucose(2-))

SMILES for HMDB0062805 (DTDP-alpha-D-glucose(2-))

INCHI for HMDB0062805 (DTDP-alpha-D-glucose(2-))

Structure for HMDB0062805 (DTDP-alpha-D-glucose(2-))

3D Structure for HMDB0062805 (DTDP-alpha-D-glucose(2-))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra