MiMeDB: Showing metabocard for dTDP-D-Galactose (MMDBc0029847)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:44:05 UTC

Update Date

2022-08-31 17:19:26 UTC

Metabolite ID

MMDBc0029847

Metabolite Identification

Common Name

dTDP-D-Galactose

Description

dTDP-D-galactose is an intermediate involved in nucleotide sugar metabolism. It can be generated by dTDP-D-glucose through the action of the enzyme UDP-glucose 4-epimerase.

Structure

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


  Mrv0541 02231220542D          

 36 38  0  0  1  0            999 V2000
   16.6934  -10.0705    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.4080   -8.8330    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.9231   -6.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2645  -10.8955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7622   -8.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6934  -10.8955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2645  -13.3706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8355  -12.5456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6934  -12.5456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1225   -8.4205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8355  -10.0705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6934   -9.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5185  -10.0705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3711   -6.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9955   -8.1185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8684  -10.0705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8205   -9.5474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0724   -3.1762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0657   -5.4372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2218   -4.5972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5906   -7.5185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8369   -7.1830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1427   -6.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7302   -6.1910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2645  -12.5456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5500  -12.1331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9789  -12.1331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5500  -11.3080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9789  -11.3080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1225   -7.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8355  -10.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5807   -4.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8861   -5.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9164   -4.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7368   -3.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4314   -3.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 16  2  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  2  0  0  0  0
  3 22  1  0  0  0  0
  3 24  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
 21  5  1  6  0  0  0
 29  6  1  6  0  0  0
 25  7  1  1  0  0  0
 26  8  1  1  0  0  0
 27  9  1  6  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 14 33  2  0  0  0  0
 18 35  2  0  0  0  0
 24 19  1  1  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 33  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 30  1  1  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  1  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END

HMDB0006876
     RDKit          3D
dTDP-D-galactose
 62 64  0  0  0  0  0  0  0  0999 V2000
   -8.6646   -2.1756    1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0198   -0.9733    0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6397   -0.7286    0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1132    0.3418    0.0798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6790    0.3793   -0.0076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3715    0.2849   -1.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762    0.4407   -1.5204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3480   -0.8502   -1.6052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7095    1.0261   -0.1210 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4347    1.7107   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9584    1.7794    1.2993 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339    1.1153    1.2330 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.1182    1.0176    2.6170 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2904   -0.5678    0.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6384    1.7323    0.1245 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2717    0.4887   -0.9001 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.3910    0.5841   -2.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0719   -1.0394   -0.2857 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8422    0.8557   -1.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8120    0.1122   -0.6921 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9872    0.1338   -1.3549 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0773   -0.3349   -0.6663 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6820   -1.5714   -1.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7592   -1.9740   -0.5698 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8238   -0.5776    0.8019 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0999   -1.7121    1.0590 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1789    0.6547    1.3520 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0469    0.5783    2.7429 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8711    0.8463    0.6842 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5321    2.1730    0.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9082    1.4163    0.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8545    1.1798   -0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3301    2.1709   -1.1313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2159    0.9437   -0.7756 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7838   -0.1486   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0179   -0.3347   -0.3798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7502   -1.9598    1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4948   -3.0185    0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2009   -2.4844    2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0416   -1.4131    1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1809   -0.5581    0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7516   -0.6959   -1.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7475    1.1580   -2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855    1.1206   -2.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9416   -1.5266   -1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5651    0.0060    0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6872    2.8612   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865    1.5043   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653   -0.3230   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7413   -1.4103    0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4743   -0.9185   -0.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8794    0.4384   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0358   -1.2741   -2.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245   -2.3571   -1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2737   -1.1288   -0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148   -0.6944    1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3435   -2.4580    0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8320    1.5292    1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8120    0.0849    3.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    0.3716    1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9644    2.5683   -0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7417    1.6005   -1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
  9 31  1  0
  4 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
 35  2  1  0
 31  5  1  0
 29 20  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  5 41  1  1
  6 42  1  0
  6 43  1  0
  7 44  1  6
  8 45  1  0
  9 46  1  1
 10 47  1  0
 10 48  1  0
 14 49  1  0
 18 50  1  0
 20 51  1  1
 22 52  1  1
 23 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  1
 26 57  1  0
 27 58  1  1
 28 59  1  0
 29 60  1  1
 30 61  1  0
 34 62  1  0
M  END


  Mrv0541 02231220542D          

 36 38  0  0  1  0            999 V2000
   16.6934  -10.0705    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.4080   -8.8330    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.9231   -6.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2645  -10.8955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7622   -8.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6934  -10.8955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2645  -13.3706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8355  -12.5456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6934  -12.5456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1225   -8.4205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8355  -10.0705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6934   -9.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5185  -10.0705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3711   -6.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9955   -8.1185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8684  -10.0705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8205   -9.5474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0724   -3.1762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0657   -5.4372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2218   -4.5972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5906   -7.5185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8369   -7.1830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1427   -6.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7302   -6.1910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2645  -12.5456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5500  -12.1331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9789  -12.1331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5500  -11.3080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9789  -11.3080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1225   -7.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8355  -10.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5807   -4.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8861   -5.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9164   -4.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7368   -3.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4314   -3.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 16  2  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  2  0  0  0  0
  3 22  1  0  0  0  0
  3 24  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
 21  5  1  6  0  0  0
 29  6  1  6  0  0  0
 25  7  1  1  0  0  0
 26  8  1  1  0  0  0
 27  9  1  6  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 14 33  2  0  0  0  0
 18 35  2  0  0  0  0
 24 19  1  1  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 33  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 30  1  1  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  1  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029847

> <DATABASE_NAME>
MIME

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

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

> <INCHI_KEY>
YSYKRGRSMLTJNL-OAOVJFGZSA-N

> <FORMULA>
C16H26N2O16P2

> <MOLECULAR_WEIGHT>
564.329

> <EXACT_MASS>
564.075755818

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
47.085173578867696

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-3.700419526333333

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.156333402286776

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7326050330379106

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810995834520586

> <JCHEM_POLAR_SURFACE_AREA>
271.30999999999995

> <JCHEM_REFRACTIVITY>
109.30219999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006876
     RDKit          3D
dTDP-D-galactose
 62 64  0  0  0  0  0  0  0  0999 V2000
   -8.6646   -2.1756    1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0198   -0.9733    0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6397   -0.7286    0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1132    0.3418    0.0798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6790    0.3793   -0.0076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3715    0.2849   -1.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762    0.4407   -1.5204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3480   -0.8502   -1.6052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7095    1.0261   -0.1210 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4347    1.7107   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9584    1.7794    1.2993 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339    1.1153    1.2330 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.1182    1.0176    2.6170 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2904   -0.5678    0.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6384    1.7323    0.1245 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2717    0.4887   -0.9001 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.3910    0.5841   -2.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0719   -1.0394   -0.2857 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8422    0.8557   -1.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8120    0.1122   -0.6921 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9872    0.1338   -1.3549 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0773   -0.3349   -0.6663 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6820   -1.5714   -1.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7592   -1.9740   -0.5698 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8238   -0.5776    0.8019 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0999   -1.7121    1.0590 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1789    0.6547    1.3520 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0469    0.5783    2.7429 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8711    0.8463    0.6842 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5321    2.1730    0.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9082    1.4163    0.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8545    1.1798   -0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3301    2.1709   -1.1313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2159    0.9437   -0.7756 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7838   -0.1486   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0179   -0.3347   -0.3798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7502   -1.9598    1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4948   -3.0185    0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2009   -2.4844    2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0416   -1.4131    1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1809   -0.5581    0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7516   -0.6959   -1.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7475    1.1580   -2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855    1.1206   -2.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9416   -1.5266   -1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5651    0.0060    0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6872    2.8612   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865    1.5043   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653   -0.3230   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7413   -1.4103    0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4743   -0.9185   -0.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8794    0.4384   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0358   -1.2741   -2.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245   -2.3571   -1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2737   -1.1288   -0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148   -0.6944    1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3435   -2.4580    0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8320    1.5292    1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8120    0.0849    3.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    0.3716    1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9644    2.5683   -0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7417    1.6005   -1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
  9 31  1  0
  4 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
 35  2  1  0
 31  5  1  0
 29 20  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  5 41  1  1
  6 42  1  0
  6 43  1  0
  7 44  1  6
  8 45  1  0
  9 46  1  1
 10 47  1  0
 10 48  1  0
 14 49  1  0
 18 50  1  0
 20 51  1  1
 22 52  1  1
 23 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  1
 26 57  1  0
 27 58  1  1
 28 59  1  0
 29 60  1  1
 30 61  1  0
 34 62  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  P   UNK     0      31.161 -18.798   0.000  0.00  0.00           P+0
HETATM    2  P   UNK     0      32.495 -16.488   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0      35.323 -11.877   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      28.494 -20.338   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      36.889 -15.541   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      31.161 -20.338   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      28.494 -24.958   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      25.826 -23.418   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      31.161 -23.418   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      33.829 -15.718   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      25.826 -18.798   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      31.161 -17.258   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      32.701 -18.798   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      39.893 -11.234   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      31.725 -15.155   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      29.621 -18.798   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      33.265 -17.822   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      39.335  -5.929   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      37.456 -10.149   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      39.614  -8.581   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      36.569 -14.035   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      35.162 -13.408   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      37.600 -12.890   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      36.830 -11.557   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.494 -23.418   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      27.160 -22.648   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      29.827 -22.648   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      27.160 -21.108   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      29.827 -21.108   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      33.829 -14.178   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.826 -20.338   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      36.551  -8.903   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      38.987  -9.989   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      37.177  -7.497   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      38.709  -7.336   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      36.272  -6.251   0.000  0.00  0.00           C+0
CONECT    1    6   12   13   16                                             
CONECT    2   10   12   15   17                                             
CONECT    3   22   24                                                       
CONECT    4   28   29                                                       
CONECT    5   21                                                            
CONECT    6    1   29                                                       
CONECT    7   25                                                            
CONECT    8   26                                                            
CONECT    9   27                                                            
CONECT   10    2   30                                                       
CONECT   11   31                                                            
CONECT   12    1    2                                                       
CONECT   13    1                                                            
CONECT   14   33                                                            
CONECT   15    2                                                            
CONECT   16    1                                                            
CONECT   17    2                                                            
CONECT   18   35                                                            
CONECT   19   24   32   33                                                  
CONECT   20   33   35                                                       
CONECT   21    5   22   23                                                  
CONECT   22    3   21   30                                                  
CONECT   23   21   24                                                       
CONECT   24    3   19   23                                                  
CONECT   25    7   26   27                                                  
CONECT   26    8   25   28                                                  
CONECT   27    9   25   29                                                  
CONECT   28    4   26   31                                                  
CONECT   29    4    6   27                                                  
CONECT   30   10   22                                                       
CONECT   31   11   28                                                       
CONECT   32   19   34                                                       
CONECT   33   14   19   20                                                  
CONECT   34   32   35   36                                                  
CONECT   35   18   20   34                                                  
CONECT   36   34                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

COMPND    HMDB0006876
HETATM    1  C1  UNL     1      -8.665  -2.176   1.172  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.020  -0.973   0.559  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.640  -0.729   0.699  1.00  0.00           C  
HETATM    4  N1  UNL     1      -6.113   0.342   0.080  1.00  0.00           N  
HETATM    5  C4  UNL     1      -4.679   0.379  -0.008  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.372   0.285  -1.528  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.876   0.441  -1.520  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.348  -0.850  -1.605  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.709   1.026  -0.121  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.435   1.711  -0.031  1.00  0.00           C  
HETATM   11  O2  UNL     1      -0.958   1.779   1.299  1.00  0.00           O  
HETATM   12  P1  UNL     1       0.634   1.115   1.233  1.00  0.00           P  
HETATM   13  O3  UNL     1       1.118   1.018   2.617  1.00  0.00           O  
HETATM   14  O4  UNL     1       0.290  -0.568   0.715  1.00  0.00           O  
HETATM   15  O5  UNL     1       1.638   1.732   0.124  1.00  0.00           O  
HETATM   16  P2  UNL     1       2.272   0.489  -0.900  1.00  0.00           P  
HETATM   17  O6  UNL     1       1.391   0.584  -2.156  1.00  0.00           O  
HETATM   18  O7  UNL     1       2.072  -1.039  -0.286  1.00  0.00           O  
HETATM   19  O8  UNL     1       3.842   0.856  -1.378  1.00  0.00           O  
HETATM   20  C9  UNL     1       4.812   0.112  -0.692  1.00  0.00           C  
HETATM   21  O9  UNL     1       5.987   0.134  -1.355  1.00  0.00           O  
HETATM   22  C10 UNL     1       7.077  -0.335  -0.666  1.00  0.00           C  
HETATM   23  C11 UNL     1       7.682  -1.571  -1.343  1.00  0.00           C  
HETATM   24  O10 UNL     1       8.759  -1.974  -0.570  1.00  0.00           O  
HETATM   25  C12 UNL     1       6.824  -0.578   0.802  1.00  0.00           C  
HETATM   26  O11 UNL     1       6.100  -1.712   1.059  1.00  0.00           O  
HETATM   27  C13 UNL     1       6.179   0.655   1.352  1.00  0.00           C  
HETATM   28  O12 UNL     1       6.047   0.578   2.743  1.00  0.00           O  
HETATM   29  C14 UNL     1       4.871   0.846   0.684  1.00  0.00           C  
HETATM   30  O13 UNL     1       4.532   2.173   0.482  1.00  0.00           O  
HETATM   31  O14 UNL     1      -3.908   1.416   0.345  1.00  0.00           O  
HETATM   32  C15 UNL     1      -6.854   1.180  -0.623  1.00  0.00           C  
HETATM   33  O15 UNL     1      -6.330   2.171  -1.131  1.00  0.00           O  
HETATM   34  N2  UNL     1      -8.216   0.944  -0.776  1.00  0.00           N  
HETATM   35  C16 UNL     1      -8.784  -0.149  -0.190  1.00  0.00           C  
HETATM   36  O16 UNL     1     -10.018  -0.335  -0.380  1.00  0.00           O  
HETATM   37  H1  UNL     1      -9.750  -1.960   1.278  1.00  0.00           H  
HETATM   38  H2  UNL     1      -8.495  -3.018   0.460  1.00  0.00           H  
HETATM   39  H3  UNL     1      -8.201  -2.484   2.124  1.00  0.00           H  
HETATM   40  H4  UNL     1      -6.042  -1.413   1.275  1.00  0.00           H  
HETATM   41  H5  UNL     1      -4.181  -0.558   0.377  1.00  0.00           H  
HETATM   42  H6  UNL     1      -4.752  -0.696  -1.896  1.00  0.00           H  
HETATM   43  H7  UNL     1      -4.748   1.158  -2.077  1.00  0.00           H  
HETATM   44  H8  UNL     1      -2.485   1.121  -2.309  1.00  0.00           H  
HETATM   45  H9  UNL     1      -2.942  -1.527  -1.225  1.00  0.00           H  
HETATM   46  H10 UNL     1      -2.565   0.006   0.550  1.00  0.00           H  
HETATM   47  H11 UNL     1      -1.687   2.861  -0.285  1.00  0.00           H  
HETATM   48  H12 UNL     1      -0.686   1.504  -0.751  1.00  0.00           H  
HETATM   49  H13 UNL     1      -0.065  -0.323  -0.218  1.00  0.00           H  
HETATM   50  H14 UNL     1       2.741  -1.410   0.291  1.00  0.00           H  
HETATM   51  H15 UNL     1       4.474  -0.919  -0.506  1.00  0.00           H  
HETATM   52  H16 UNL     1       7.879   0.438  -0.715  1.00  0.00           H  
HETATM   53  H17 UNL     1       8.036  -1.274  -2.336  1.00  0.00           H  
HETATM   54  H18 UNL     1       6.925  -2.357  -1.480  1.00  0.00           H  
HETATM   55  H19 UNL     1       9.274  -1.129  -0.372  1.00  0.00           H  
HETATM   56  H20 UNL     1       7.815  -0.694   1.301  1.00  0.00           H  
HETATM   57  H21 UNL     1       6.344  -2.458   0.473  1.00  0.00           H  
HETATM   58  H22 UNL     1       6.832   1.529   1.076  1.00  0.00           H  
HETATM   59  H23 UNL     1       6.812   0.085   3.120  1.00  0.00           H  
HETATM   60  H24 UNL     1       4.042   0.372   1.246  1.00  0.00           H  
HETATM   61  H25 UNL     1       4.964   2.568  -0.306  1.00  0.00           H  
HETATM   62  H26 UNL     1      -8.742   1.600  -1.360  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    3   35
CONECT    3    4   40
CONECT    4    5   32
CONECT    5    6   31   41
CONECT    6    7   42   43
CONECT    7    8    9   44
CONECT    8   45
CONECT    9   10   31   46
CONECT   10   11   47   48
CONECT   11   12
CONECT   12   13   13   14   15
CONECT   14   49
CONECT   15   16
CONECT   16   17   17   18   19
CONECT   18   50
CONECT   19   20
CONECT   20   21   29   51
CONECT   21   22
CONECT   22   23   25   52
CONECT   23   24   53   54
CONECT   24   55
CONECT   25   26   27   56
CONECT   26   57
CONECT   27   28   29   58
CONECT   28   59
CONECT   29   30   60
CONECT   30   61
CONECT   32   33   33   34
CONECT   34   35   62
CONECT   35   36   36
END

HMDB0006876
     RDKit          3D
dTDP-D-galactose
 62 64  0  0  0  0  0  0  0  0999 V2000
   -8.6646   -2.1756    1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0198   -0.9733    0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6397   -0.7286    0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1132    0.3418    0.0798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6790    0.3793   -0.0076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3715    0.2849   -1.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762    0.4407   -1.5204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3480   -0.8502   -1.6052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7095    1.0261   -0.1210 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4347    1.7107   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9584    1.7794    1.2993 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339    1.1153    1.2330 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.1182    1.0176    2.6170 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2904   -0.5678    0.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6384    1.7323    0.1245 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2717    0.4887   -0.9001 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.3910    0.5841   -2.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0719   -1.0394   -0.2857 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8422    0.8557   -1.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8120    0.1122   -0.6921 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9872    0.1338   -1.3549 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0773   -0.3349   -0.6663 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6820   -1.5714   -1.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7592   -1.9740   -0.5698 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8238   -0.5776    0.8019 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0999   -1.7121    1.0590 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1789    0.6547    1.3520 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0469    0.5783    2.7429 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8711    0.8463    0.6842 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5321    2.1730    0.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9082    1.4163    0.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8545    1.1798   -0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3301    2.1709   -1.1313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2159    0.9437   -0.7756 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7838   -0.1486   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0179   -0.3347   -0.3798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7502   -1.9598    1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4948   -3.0185    0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2009   -2.4844    2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0416   -1.4131    1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1809   -0.5581    0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7516   -0.6959   -1.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7475    1.1580   -2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855    1.1206   -2.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9416   -1.5266   -1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5651    0.0060    0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6872    2.8612   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865    1.5043   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653   -0.3230   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7413   -1.4103    0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4743   -0.9185   -0.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8794    0.4384   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0358   -1.2741   -2.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245   -2.3571   -1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2737   -1.1288   -0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148   -0.6944    1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3435   -2.4580    0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8320    1.5292    1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8120    0.0849    3.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    0.3716    1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9644    2.5683   -0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7417    1.6005   -1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
  9 31  1  0
  4 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
 35  2  1  0
 31  5  1  0
 29 20  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  5 41  1  1
  6 42  1  0
  6 43  1  0
  7 44  1  6
  8 45  1  0
  9 46  1  1
 10 47  1  0
 10 48  1  0
 14 49  1  0
 18 50  1  0
 20 51  1  1
 22 52  1  1
 23 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  1
 26 57  1  0
 27 58  1  1
 28 59  1  0
 29 60  1  1
 30 61  1  0
 34 62  1  0
M  END

Synonyms

Value	Source
Deoxythymidine diphosphate-D-galactose	HMDB
Thymidine 5'-[3-(D-galactopyranosyl) dihydrogen diphosphate]	HMDB
dTDP-D-Galactose	KEGG

Molecular Formula

C₁₆H₂₆N₂O₁₆P₂

Average Mass

564.329

Monoisotopic Mass

564.075755818

IUPAC Name

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

Traditional Name

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

CAS Registry Number

5817-97-0

SMILES

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

InChI Identifier

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

InChI Key

YSYKRGRSMLTJNL-OAOVJFGZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholesterols and derivatives

Alternative Parents

Substituents

Cholesterol-skeleton
3-oxosteroid
12-hydroxysteroid
Hydroxysteroid
Oxosteroid
7-hydroxysteroid
Cyclic alcohol
Ketone
Secondary alcohol
Cyclic ketone
Carbonyl group
Organooxygen compound
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	11.2 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-3.7	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	1.73	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	271.31 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	109.3 m³·mol⁻¹	ChemAxon
Polarizability	47.09 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-054p-7920560000-231b6626719eee6c053e	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0600-9411517000-1aaf284fc97b157c78d4	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("dTDP-D-galactose,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-312a08522e3cb22b111b	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-2921000000-d3da9a944bb5a8c62cfb	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-4900000000-415f5eced8f6fd67d535	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ik9-1403290000-6b2a8c7a42ac2eaa39c3	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fbc-4905010000-8e6b9db92566b846a800	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6u-4901000000-4c65036f67c107c3bdf5	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0000090000-0e0b6aa96719c165eac0	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ta-8101790000-850ffd8fc27e07e91925	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-6719100000-d8f2805d0caa1b9a13a9	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00or-0901070000-d1977c9e611ebd3658dc	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-4920010000-a3c03be7652c63ddd0a0	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00bc-8921000000-4ace6f0fe960f0bb83d9	2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

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
MMDBp0192522	UDP-glucose 4-epimerase	Unknown	Q14376	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0010583	dTDP-D-Galactose	dTDP-D-Glucose	UDP-galactose-4-epimerase		VMH; KEGG	30371894

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0006876

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB024130

KNApSAcK ID

Not Available

Chemspider ID

388722

KEGG Compound ID

C02097

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

439651

PDB ID

Not Available

ChEBI ID

14086

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]

Showing metabocard for dTDP-D-Galactose (MMDBc0029847)

MOL for #<Metabolite:0x00007fdb48964dc8>

3D MOL for #<Metabolite:0x00007fdb48964dc8>

3D SDF for #<Metabolite:0x00007fdb48964dc8>

3D-SDF for #<Metabolite:0x00007fdb48964dc8>

PDB for #<Metabolite:0x00007fdb48964dc8>

3D PDB for #<Metabolite:0x00007fdb48964dc8>

SMILES for #<Metabolite:0x00007fdb48964dc8>

INCHI for #<Metabolite:0x00007fdb48964dc8>

Structure for #<Metabolite:0x00007fdb48964dc8>

3D Structure for #<Metabolite:0x00007fdb48964dc8>