Showing metabocard for dTDP-D-Galactose (MMDBc0029847)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:44:05 UTC
Update Date2022-08-31 17:19:26 UTC
Metabolite IDMMDBc0029847
Metabolite Identification
Common NamedTDP-D-Galactose
DescriptiondTDP-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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f12408d09b0>


  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
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   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
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  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
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 27  9  1  6  0  0  0
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 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f12408d09b0>

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
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  -10.0179   -0.3347   -0.3798 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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    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
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    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
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  9 10  1  0
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 11 12  1  0
 12 13  2  0
 12 14  1  0
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 16 17  2  0
 16 18  1  0
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 25 27  1  0
 27 28  1  0
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  9 31  1  0
  4 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
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 31  5  1  0
 29 20  1  0
  1 37  1  0
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  1 39  1  0
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 28 59  1  0
 29 60  1  1
 30 61  1  0
 34 62  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f12408d09b0>


  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
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   19.4314   -3.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29  6  1  6  0  0  0
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 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
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 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

$$$$
Download

3D-SDF for #<Metabolite:0x00007f12408d09b0>

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
Download

PDB for #<Metabolite:0x00007f12408d09b0>

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
Download

3D PDB for #<Metabolite:0x00007f12408d09b0>

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
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SMILES for #<Metabolite:0x00007f12408d09b0>

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
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INCHI for #<Metabolite:0x00007f12408d09b0>

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
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Synonyms
ValueSource
Deoxythymidine diphosphate-D-galactoseHMDB
Thymidine 5'-[3-(D-galactopyranosyl) dihydrogen diphosphate]HMDB
dTDP-D-GalactoseKEGG
Molecular FormulaC16H26N2O16P2
Average Mass564.329
Monoisotopic Mass564.075755818
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 Number5817-97-0
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 KeyYSYKRGRSMLTJNL-OAOVJFGZSA-N