MiMeDB: Showing metabocard for dTDP-4-oxo-6-deoxy-D-glucose (MMDBc0047928)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-23 23:16:09 UTC

Update Date

2024-04-30 20:32:47 UTC

Metabolite ID

MMDBc0047928

Metabolite Identification

Common Name

dTDP-4-oxo-6-deoxy-D-glucose

Description

dTDP-4-oxo-6-deoxy-D-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. Outside of the human body, dTDP-4-oxo-6-deoxy-D-glucose has been detected, but not quantified in, several different foods, such as common thymes, kumquats, cascade huckleberries, red huckleberries, and lotus. This could make dTDP-4-oxo-6-deoxy-D-glucose a potential biomarker for the consumption of these foods. dTDP-4-oxo-6-deoxy-D-glucose is a product of the enzyme TDP-glucose 4,6-dehydratase (EC 4.2.1.46) in the nucleotide sugars metabolism pathway.

Structure

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


  Mrv1652309182008542D          

 35 37  0  0  0  0            999 V2000
 9995.5529 9998.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.121910001.1147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.552910001.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0311 9999.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5233 9998.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7455 9999.4656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.4604 9999.8770    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10001.3741 9999.3550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.047910000.5909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.872910000.5909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.2857 9999.8812    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10003.0014 9999.4676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.873210000.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.698210000.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.4287 9998.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.8580 9999.4676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.428710001.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.858010001.1168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.551510001.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.837010000.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.8370 9999.8772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5515 9999.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2660 9999.8772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.266010000.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.429310001.1183    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.714810000.7058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.7148 9999.8807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10004.4293 9999.4683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10005.1438 9999.8807    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10005.143810000.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.6452 9999.9598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9778 9999.4748    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.2327 9998.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0577 9998.6902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.3126 9999.4748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 25 30  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 32  1  0  0  0  0
 31 35  1  0  0  0  0
  1 22  2  0  0  0  0
 20  2  2  0  0  0  0
 19  3  1  0  0  0  0
 32 23  1  6  0  0  0
 35  4  1  6  0  0  0
 34  5  1  1  0  0  0
 27 12  1  1  0  0  0
 28 15  1  1  0  0  0
 29 16  1  6  0  0  0
 25 17  1  6  0  0  0
 30 18  2  0  0  0  0
M  END

HMDB0001399
     RDKit          3D
dTDP-4-oxo-6-deoxy-D-glucose
 59 61  0  0  0  0  0  0  0  0999 V2000
    7.9525    0.5307    1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1946   -0.2054    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9164    0.1206   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2754   -0.5673   -1.1292 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9178   -0.2558   -1.5204 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0673   -1.4581   -1.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0255   -0.8423   -0.2507 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7734   -1.4183   -0.4260 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524    0.6006   -0.7149 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3907    1.4554    0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391    1.1148    0.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211    2.0065    1.4882 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.7364    1.2667    2.8134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1251    3.5306    1.7280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4587    2.1237    1.0964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7417    1.8834   -0.5276 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.4720    1.3944   -1.1774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2229    3.3483   -1.2269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9456    0.7528   -0.8333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6133    0.3444    0.3004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9387    0.7435    0.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7407   -0.1827   -0.4356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1178    0.4267   -0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8706   -1.3486    0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9177   -1.9160    0.7040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6112   -1.7982    1.1412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6348   -1.6221    2.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4422   -1.1250    0.4705 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2064   -1.8049   -0.7248 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000    0.8276   -0.8557 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9154   -1.5714   -1.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3230   -2.2426   -2.6398 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1737   -1.9342   -1.4352 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8265   -1.2474   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0242   -1.5541   -0.1650 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0600    0.3985    1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7552    0.0722    2.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7454    1.6016    1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4210    0.9486    0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8959   -0.0634   -2.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314   -2.2087   -0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956   -1.9132   -2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792   -0.8806    0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195   -1.3861    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5108    0.6215   -1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891    1.2180    1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5623    2.5161    0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4336    4.1961    1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725    3.9515   -0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2294    0.8451    1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3948   -0.4902   -1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9144   -0.3626   -0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1513    0.9344   -1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2742    1.1306    0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5305   -2.8942    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1161   -2.3576    2.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5467   -1.3001    1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9210   -1.2359   -1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6684   -2.7183   -1.9068 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
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  9 30  1  0
  4 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  2  0
 34  2  1  0
 30  5  1  0
 28 20  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  5 40  1  6
  6 41  1  0
  6 42  1  0
  7 43  1  1
  8 44  1  0
  9 45  1  6
 10 46  1  0
 10 47  1  0
 14 48  1  0
 18 49  1  0
 20 50  1  1
 22 51  1  6
 23 52  1  0
 23 53  1  0
 23 54  1  0
 26 55  1  1
 27 56  1  0
 28 57  1  1
 29 58  1  0
 33 59  1  0
M  END


  Mrv1652309182008542D          

 35 37  0  0  0  0            999 V2000
 9995.5529 9998.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.121910001.1147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.552910001.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0311 9999.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5233 9998.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7455 9999.4656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.4604 9999.8770    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10001.3741 9999.3550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.047910000.5909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.872910000.5909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.2857 9999.8812    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10003.0014 9999.4676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.873210000.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.698210000.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.4287 9998.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.8580 9999.4676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.428710001.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.858010001.1168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.551510001.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.837010000.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.8370 9999.8772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5515 9999.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2660 9999.8772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.266010000.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.429310001.1183    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.714810000.7058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.7148 9999.8807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10004.4293 9999.4683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10005.1438 9999.8807    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10005.143810000.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.6452 9999.9598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9778 9999.4748    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.2327 9998.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0577 9998.6902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.3126 9999.4748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 25 30  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 32  1  0  0  0  0
 31 35  1  0  0  0  0
  1 22  2  0  0  0  0
 20  2  2  0  0  0  0
 19  3  1  0  0  0  0
 32 23  1  6  0  0  0
 35  4  1  6  0  0  0
 34  5  1  1  0  0  0
 27 12  1  1  0  0  0
 28 15  1  1  0  0  0
 29 16  1  6  0  0  0
 25 17  1  6  0  0  0
 30 18  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047928

> <DATABASE_NAME>
MIME

> <SMILES>
C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C(=O)NC2=O)[C@H](O)[C@@H](O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,12+,13-,15-/m1/s1

> <INCHI_KEY>
PSXWNITXWWECNY-UCBTUHGZSA-N

> <FORMULA>
C16H24N2O15P2

> <MOLECULAR_WEIGHT>
546.3137

> <EXACT_MASS>
546.065191132

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
45.15197645513608

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-2.038333385333333

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.176267951763959

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7324983702137238

> <JCHEM_PKA_STRONGEST_BASIC>
-3.240344259094388

> <JCHEM_POLAR_SURFACE_AREA>
247.91999999999996

> <JCHEM_REFRACTIVITY>
106.99179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]oxy([hydroxy([(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxy)phosphoryl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001399
     RDKit          3D
dTDP-4-oxo-6-deoxy-D-glucose
 59 61  0  0  0  0  0  0  0  0999 V2000
    7.9525    0.5307    1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1946   -0.2054    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9164    0.1206   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2754   -0.5673   -1.1292 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9178   -0.2558   -1.5204 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0673   -1.4581   -1.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0255   -0.8423   -0.2507 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7734   -1.4183   -0.4260 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524    0.6006   -0.7149 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3907    1.4554    0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391    1.1148    0.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211    2.0065    1.4882 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.7364    1.2667    2.8134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1251    3.5306    1.7280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4587    2.1237    1.0964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7417    1.8834   -0.5276 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.4720    1.3944   -1.1774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2229    3.3483   -1.2269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9456    0.7528   -0.8333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6133    0.3444    0.3004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9387    0.7435    0.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7407   -0.1827   -0.4356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1178    0.4267   -0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8706   -1.3486    0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9177   -1.9160    0.7040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6112   -1.7982    1.1412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6348   -1.6221    2.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4422   -1.1250    0.4705 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2064   -1.8049   -0.7248 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000    0.8276   -0.8557 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9154   -1.5714   -1.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3230   -2.2426   -2.6398 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1737   -1.9342   -1.4352 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8265   -1.2474   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0242   -1.5541   -0.1650 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0600    0.3985    1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7552    0.0722    2.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7454    1.6016    1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4210    0.9486    0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8959   -0.0634   -2.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314   -2.2087   -0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956   -1.9132   -2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792   -0.8806    0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195   -1.3861    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5108    0.6215   -1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891    1.2180    1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5623    2.5161    0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4336    4.1961    1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725    3.9515   -0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2294    0.8451    1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3948   -0.4902   -1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9144   -0.3626   -0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1513    0.9344   -1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2742    1.1306    0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5305   -2.8942    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1161   -2.3576    2.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5467   -1.3001    1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9210   -1.2359   -1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6684   -2.7183   -1.9068 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
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  9 30  1  0
  4 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  2  0
 34  2  1  0
 30  5  1  0
 28 20  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  5 40  1  6
  6 41  1  0
  6 42  1  0
  7 43  1  1
  8 44  1  0
  9 45  1  6
 10 46  1  0
 10 47  1  0
 14 48  1  0
 18 49  1  0
 20 50  1  1
 22 51  1  6
 23 52  1  0
 23 53  1  0
 23 54  1  0
 26 55  1  1
 27 56  1  0
 28 57  1  1
 29 58  1  0
 33 59  1  0
M  END

HEADER    PROTEIN                                 18-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-SEP-20         0                                  
HETATM    1  O   UNK     0    8658.3658664.129   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0    8655.6948668.747   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0    8658.3658670.287   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8664.8588666.437   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8663.9108662.967   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8666.1928665.669   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0    8667.5268666.437   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0    8669.2328665.463   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8666.7568667.770   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8668.2968667.770   0.000  0.00  0.00           O+0
HETATM   11  P   UNK     0    8670.9338666.445   0.000  0.00  0.00           P+0
HETATM   12  O   UNK     0    8672.2698665.673   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8670.1638667.777   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    8671.7038667.777   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    8674.9348664.137   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0    8677.6028665.673   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0    8674.9348670.291   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0    8677.6028668.751   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0    8658.3638668.748   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8657.0298667.978   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0    8657.0298666.437   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0    8658.3638665.668   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0    8659.6978666.437   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0    8659.6978667.978   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8674.9358668.754   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0    8673.6018667.984   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0    8673.6018666.444   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8674.9358665.674   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8676.2688666.444   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8676.2688667.984   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0    8662.2718666.592   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0    8661.0258665.686   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8661.5018664.222   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8663.0418664.222   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8663.5178665.686   0.000  0.00  0.00           C+0
CONECT    1   22                                                            
CONECT    2   20                                                            
CONECT    3   19                                                            
CONECT    4    6   35                                                       
CONECT    5   34                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7   11                                                       
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    8   12   13   14                                             
CONECT   12   11   27                                                       
CONECT   13   11                                                            
CONECT   14   11                                                            
CONECT   15   28                                                            
CONECT   16   29                                                            
CONECT   17   25                                                            
CONECT   18   30                                                            
CONECT   19   20   24    3                                                  
CONECT   20   19   21    2                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23    1                                                  
CONECT   23   22   24   32                                                  
CONECT   24   19   23                                                       
CONECT   25   30   26   17                                                  
CONECT   26   25   27                                                       
CONECT   27   28   26   12                                                  
CONECT   28   27   29   15                                                  
CONECT   29   28   30   16                                                  
CONECT   30   25   29   18                                                  
CONECT   31   32   35                                                       
CONECT   32   33   31   23                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35    5                                                  
CONECT   35   34   31    4                                                  
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

COMPND    HMDB0001399
HETATM    1  C1  UNL     1       7.952   0.531   1.210  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.195  -0.205   0.158  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.916   0.121  -0.180  1.00  0.00           C  
HETATM    4  N1  UNL     1       5.275  -0.567  -1.129  1.00  0.00           N  
HETATM    5  C4  UNL     1       3.918  -0.256  -1.520  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.067  -1.458  -1.156  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.025  -0.842  -0.251  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.773  -1.418  -0.426  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.052   0.601  -0.715  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.391   1.455   0.327  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.039   1.115   0.355  1.00  0.00           O  
HETATM   12  P1  UNL     1      -0.821   2.007   1.488  1.00  0.00           P  
HETATM   13  O3  UNL     1      -0.736   1.267   2.813  1.00  0.00           O  
HETATM   14  O4  UNL     1      -0.125   3.531   1.728  1.00  0.00           O  
HETATM   15  O5  UNL     1      -2.459   2.124   1.096  1.00  0.00           O  
HETATM   16  P2  UNL     1      -2.742   1.883  -0.528  1.00  0.00           P  
HETATM   17  O6  UNL     1      -1.472   1.394  -1.177  1.00  0.00           O  
HETATM   18  O7  UNL     1      -3.223   3.348  -1.227  1.00  0.00           O  
HETATM   19  O8  UNL     1      -3.946   0.753  -0.833  1.00  0.00           O  
HETATM   20  C9  UNL     1      -4.613   0.344   0.300  1.00  0.00           C  
HETATM   21  O9  UNL     1      -5.939   0.743   0.180  1.00  0.00           O  
HETATM   22  C10 UNL     1      -6.741  -0.183  -0.436  1.00  0.00           C  
HETATM   23  C11 UNL     1      -8.118   0.427  -0.599  1.00  0.00           C  
HETATM   24  C12 UNL     1      -6.871  -1.349   0.484  1.00  0.00           C  
HETATM   25  O10 UNL     1      -7.918  -1.916   0.704  1.00  0.00           O  
HETATM   26  C13 UNL     1      -5.611  -1.798   1.141  1.00  0.00           C  
HETATM   27  O11 UNL     1      -5.635  -1.622   2.508  1.00  0.00           O  
HETATM   28  C14 UNL     1      -4.442  -1.125   0.471  1.00  0.00           C  
HETATM   29  O12 UNL     1      -4.206  -1.805  -0.725  1.00  0.00           O  
HETATM   30  O13 UNL     1       3.400   0.828  -0.856  1.00  0.00           O  
HETATM   31  C15 UNL     1       5.915  -1.571  -1.730  1.00  0.00           C  
HETATM   32  O14 UNL     1       5.323  -2.243  -2.640  1.00  0.00           O  
HETATM   33  N2  UNL     1       7.174  -1.934  -1.435  1.00  0.00           N  
HETATM   34  C16 UNL     1       7.826  -1.247  -0.481  1.00  0.00           C  
HETATM   35  O15 UNL     1       9.024  -1.554  -0.165  1.00  0.00           O  
HETATM   36  H1  UNL     1       9.060   0.398   1.040  1.00  0.00           H  
HETATM   37  H2  UNL     1       7.755   0.072   2.195  1.00  0.00           H  
HETATM   38  H3  UNL     1       7.745   1.602   1.195  1.00  0.00           H  
HETATM   39  H4  UNL     1       5.421   0.949   0.332  1.00  0.00           H  
HETATM   40  H5  UNL     1       3.896  -0.063  -2.626  1.00  0.00           H  
HETATM   41  H6  UNL     1       3.631  -2.209  -0.560  1.00  0.00           H  
HETATM   42  H7  UNL     1       2.596  -1.913  -2.058  1.00  0.00           H  
HETATM   43  H8  UNL     1       2.379  -0.881   0.784  1.00  0.00           H  
HETATM   44  H9  UNL     1       0.320  -1.386   0.452  1.00  0.00           H  
HETATM   45  H10 UNL     1       1.511   0.622  -1.690  1.00  0.00           H  
HETATM   46  H11 UNL     1       1.889   1.218   1.303  1.00  0.00           H  
HETATM   47  H12 UNL     1       1.562   2.516   0.113  1.00  0.00           H  
HETATM   48  H13 UNL     1      -0.434   4.196   1.051  1.00  0.00           H  
HETATM   49  H14 UNL     1      -3.572   3.952  -0.521  1.00  0.00           H  
HETATM   50  H15 UNL     1      -4.229   0.845   1.235  1.00  0.00           H  
HETATM   51  H16 UNL     1      -6.395  -0.490  -1.444  1.00  0.00           H  
HETATM   52  H17 UNL     1      -8.914  -0.363  -0.590  1.00  0.00           H  
HETATM   53  H18 UNL     1      -8.151   0.934  -1.592  1.00  0.00           H  
HETATM   54  H19 UNL     1      -8.274   1.131   0.245  1.00  0.00           H  
HETATM   55  H20 UNL     1      -5.531  -2.894   0.940  1.00  0.00           H  
HETATM   56  H21 UNL     1      -5.116  -2.358   2.928  1.00  0.00           H  
HETATM   57  H22 UNL     1      -3.547  -1.300   1.107  1.00  0.00           H  
HETATM   58  H23 UNL     1      -3.921  -1.236  -1.457  1.00  0.00           H  
HETATM   59  H24 UNL     1       7.668  -2.718  -1.907  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    3   34
CONECT    3    4   39
CONECT    4    5   31
CONECT    5    6   30   40
CONECT    6    7   41   42
CONECT    7    8    9   43
CONECT    8   44
CONECT    9   10   30   45
CONECT   10   11   46   47
CONECT   11   12
CONECT   12   13   13   14   15
CONECT   14   48
CONECT   15   16
CONECT   16   17   17   18   19
CONECT   18   49
CONECT   19   20
CONECT   20   21   28   50
CONECT   21   22
CONECT   22   23   24   51
CONECT   23   52   53   54
CONECT   24   25   25   26
CONECT   26   27   28   55
CONECT   27   56
CONECT   28   29   57
CONECT   29   58
CONECT   31   32   32   33
CONECT   33   34   59
CONECT   34   35   35
END

HMDB0001399
     RDKit          3D
dTDP-4-oxo-6-deoxy-D-glucose
 59 61  0  0  0  0  0  0  0  0999 V2000
    7.9525    0.5307    1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1946   -0.2054    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9164    0.1206   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2754   -0.5673   -1.1292 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9178   -0.2558   -1.5204 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0673   -1.4581   -1.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0255   -0.8423   -0.2507 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7734   -1.4183   -0.4260 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524    0.6006   -0.7149 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3907    1.4554    0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391    1.1148    0.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211    2.0065    1.4882 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.7364    1.2667    2.8134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1251    3.5306    1.7280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4587    2.1237    1.0964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7417    1.8834   -0.5276 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.4720    1.3944   -1.1774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2229    3.3483   -1.2269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9456    0.7528   -0.8333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6133    0.3444    0.3004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9387    0.7435    0.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7407   -0.1827   -0.4356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1178    0.4267   -0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8706   -1.3486    0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9177   -1.9160    0.7040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6112   -1.7982    1.1412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6348   -1.6221    2.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4422   -1.1250    0.4705 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2064   -1.8049   -0.7248 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000    0.8276   -0.8557 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9154   -1.5714   -1.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3230   -2.2426   -2.6398 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1737   -1.9342   -1.4352 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8265   -1.2474   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0242   -1.5541   -0.1650 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0600    0.3985    1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7552    0.0722    2.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7454    1.6016    1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4210    0.9486    0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8959   -0.0634   -2.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314   -2.2087   -0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956   -1.9132   -2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792   -0.8806    0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195   -1.3861    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5108    0.6215   -1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891    1.2180    1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5623    2.5161    0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4336    4.1961    1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725    3.9515   -0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2294    0.8451    1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3948   -0.4902   -1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9144   -0.3626   -0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1513    0.9344   -1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2742    1.1306    0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5305   -2.8942    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1161   -2.3576    2.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5467   -1.3001    1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9210   -1.2359   -1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6684   -2.7183   -1.9068 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
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  9 30  1  0
  4 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  2  0
 34  2  1  0
 30  5  1  0
 28 20  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  5 40  1  6
  6 41  1  0
  6 42  1  0
  7 43  1  1
  8 44  1  0
  9 45  1  6
 10 46  1  0
 10 47  1  0
 14 48  1  0
 18 49  1  0
 20 50  1  1
 22 51  1  6
 23 52  1  0
 23 53  1  0
 23 54  1  0
 26 55  1  1
 27 56  1  0
 28 57  1  1
 29 58  1  0
 33 59  1  0
M  END

Synonyms

Value	Source
dTDP-4-dehydro-6-deoxy-D-glucose	ChEBI
dTDP-4-oxo-6-deoxy-alpha-D-glucose	ChEBI, KEGG
dTDP-6-deoxy-alpha-D-xylo-4-hexulose	ChEBI, HMDB
dTDP-6-deoxy-alpha-D-xylo-hex-4-ulose	ChEBI, HMDB
dTDP-4-dehydro-6-deoxy-a-D-glucose	Generator
dTDP-4-dehydro-6-deoxy-α-D-glucose	Generator
dTDP-4-oxo-6-deoxy-a-D-glucose	Generator
dTDP-4-oxo-6-deoxy-α-D-glucose	Generator
dTDP-6-deoxy-a-D-xylo-4-hexulose	Generator, HMDB
dTDP-6-deoxy-α-D-xylo-4-hexulose	Generator, HMDB
dTDP-6-deoxy-a-D-xylo-hex-4-ulose	Generator, HMDB
dTDP-6-deoxy-α-D-xylo-hex-4-ulose	Generator, HMDB
dTDP-6-deoxy-D-xylo-4-hexulose	MeSH, KEGG
Thymidine diphosphate-6-deoxy-xylo-4-hexulose, alpha-isomer	MeSH, HMDB
dTDP-DXH	MeSH, HMDB
Thymidine diphosphate-6-deoxy-D-xylo-4-hexulose	MeSH, HMDB
Thymidine diphosphate-6-deoxy-xylo-4-hexulose	MeSH, HMDB
dTDP-4-dehydro-6-deoxy-alpha-D-glucose	KEGG
dTDP-4-dehydro-6-deoxy-alpha-D-glucopyranose	KEGG
dTDP-6-deoxy-D-xylo-hexos-4-ulose	KEGG
4,6-Dideoxy-4-oxo-dTDP-D-glucose	KEGG
dTDP-4-Dehydro-6-deoxy-a-D-glucopyranose	Generator
dTDP-4-dehydro-6-deoxy-α-D-glucopyranose	Generator
Deoxythymidine diphosphate 4-keto-6-deoxy-D-glucose	HMDB
TDP-4-keto-6-deoxy-D-glucose	HMDB
TDP-4-keto-6-deoxy-alpha-D-glucose	HMDB
TDP-4-keto-6-deoxy-α-D-glucose	HMDB
TDP-4-keto-6-deoxyglucose	HMDB
Thymidine 5'-diphosphate 4-keto-6-deoxy-D-glucose	HMDB
Thymidine 5’-diphosphate 4-keto-6-deoxy-D-glucose	HMDB
dTDP-4-keto-6-deoxy-D-glucose	HMDB
dTDP-4-oxo-6-deoxy-D-glucose	HMDB
dTDP-6-deoxy-4-keto-alpha-D-glucose	HMDB
dTDP-6-deoxy-4-keto-α-D-glucose	HMDB
dTDP-6-deoxy-4-ketoglucose	HMDB
dTDP-6-deoxy-alpha-D-xylo-4-hexosulose	HMDB
dTDP-6-deoxy-alpha-D-xylohex-4-ulose	HMDB
dTDP-6-deoxy-α-D-xylo-4-hexosulose	HMDB
dTDP-6-deoxy-α-D-xylohex-4-ulose	HMDB
dTDP-KDG	HMDB

Molecular Formula

C₁₆H₂₄N₂O₁₅P₂

Average Mass

546.3137

Monoisotopic Mass

546.065191132

IUPAC Name

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

Traditional Name

[(2R,3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]oxy([hydroxy([(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxy)phosphoryl]oxy)phosphinic acid

CAS Registry Number

16752-71-9

SMILES

C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C(=O)NC2=O)[C@H](O)[C@@H](O)C1=O

InChI Identifier

InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,12+,13-,15-/m1/s1

InChI Key

PSXWNITXWWECNY-UCBTUHGZSA-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
Organic pyrophosphate
Pyrimidone
Monoalkyl phosphate
Hydropyrimidine
Organic phosphoric acid derivative
Pyrimidine
Oxane
Phosphoric acid ester
Alkyl phosphate
Heteroaromatic compound
Vinylogous amide
Tetrahydrofuran
Secondary alcohol
Lactam
Ketone
Urea
Cyclic ketone
Oxacycle
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

dTDP-sugar (CHEBI:16128 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	11.3 g/L	ALOGPS
logP	-0.93	ALOGPS
logP	-2	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	1.73	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	247.92 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	106.99 m³·mol⁻¹	ChemAxon
Polarizability	45.15 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192520	dTDP-D-glucose 4,6-dehydratase	Unknown	O95455	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0018667	L-Glutamic acid	Oxoglutaric acid	dTDP-4-amino-4,6-dideoxygalactose transaminase	Transfer of amino group	PathBank	31602464
MMDBr0018668	dTDP-D-Glucose	dTDP-4-oxo-6-deoxy-D-glucose	dTDP-glucose 4,6-dehydratase 2	Hydration/dehydration of C-O bond	PathBank	31602464
MMDBr0019233	L-Glutamic acid	Oxoglutaric acid	dTDP-4-amino-4,6-dideoxygalactose transaminase	Transfer of amino group	PathBank	31602464
MMDBr0019239	TDP-Glucose	dTDP-4-oxo-6-deoxy-D-glucose	dTDP-glucose 4,6-dehydratase 2	Hydration/dehydration of C-O bond	PathBank	31602464
MMDBr0019342	dTDP-D-Glucose	dTDP-4-oxo-6-deoxy-D-glucose	dTDP-glucose 4,6-dehydratase 2	Hydration/dehydration of C-O bond	PathBank	31602464

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Firmicutes	279	Human feces; Human pleural fluid plaque; Pig ; Human sputum; Human ; Human subgingival plaque; Human saliva; Human urine; Human mucosa; Human supragingival plaque; Cattle	Metabolic reconstruction
Bacteria/Eubacteria	Proteobacteria	178	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human stool; Human feces; pleural fluid plaque; bal	Metabolic reconstruction
Bacteria	Actinobacteria	23	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human	Metabolic reconstruction
Bacteria/Eubacteria	Actinobacteria	106	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human	Metabolic reconstruction
Bacteria/Eubacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Bacteroidetes	116	Human feces; Human appendix biopsy; Human ; Human stool; Human saliva	Metabolic reconstruction
Bacteria/Eubacteria	Synergistetes	3	Human feces	Metabolic reconstruction
Bacteria	Firmicutes	23	Human feces; Human pleural fluid plaque; Pig ; Human sputum; Human ; Human subgingival plaque; Human saliva; Human urine; Human mucosa; Human supragingival plaque; Cattle	Metabolic reconstruction
Bacteria	Proteobacteria	8	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human stool; Human feces; pleural fluid plaque; bal	Metabolic reconstruction
Bacteria/Eubacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria/Eubacteria	Fusobacteria	19	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	5		Metabolic reconstruction
Bacteria	Candidatus melainabacteria	1	Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Archaea/Archaea	Euryarchaeota	1		Metabolic reconstruction
Viruses/Bamfordvirae	Nucleocytoviricota	1

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

HMDB0001399

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022601

KNApSAcK ID

Not Available

Chemspider ID

388425

KEGG Compound ID

C11907

BioCyc ID

DTDP-DEOH-DEOXY-GLUCOSE

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

439292

PDB ID

T46

ChEBI ID

16128

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]

Showing metabocard for dTDP-4-oxo-6-deoxy-D-glucose (MMDBc0047928)

MOL for #<Metabolite:0x00007f92385e9c10>

3D MOL for #<Metabolite:0x00007f92385e9c10>

3D SDF for #<Metabolite:0x00007f92385e9c10>

3D-SDF for #<Metabolite:0x00007f92385e9c10>

PDB for #<Metabolite:0x00007f92385e9c10>

3D PDB for #<Metabolite:0x00007f92385e9c10>

SMILES for #<Metabolite:0x00007f92385e9c10>

INCHI for #<Metabolite:0x00007f92385e9c10>

Structure for #<Metabolite:0x00007f92385e9c10>

3D Structure for #<Metabolite:0x00007f92385e9c10>