MiMeDB: Showing metabocard for dTDP-D-Glucose (MMDBc0029618)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:34:46 UTC

Update Date

2022-12-15 22:51:47 UTC

MiMeDB ID

MMDBc0029618

Metabolite Identification

Common Name

dTDP-D-Glucose

Description

dTDP-D-glucose is a member of the chemical class known as Pyrimidine Nucleotide Sugars. These are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group. dTDP-D-glucose is a key metabolite in prokaryotes as a precursor for a large number of modified deoxysugars, and these deoxysugars are a major part of various antibiotics, ranging from glycosides to macrolides. (PMID 18051285 )

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02231219032D          

 36 38  0  0  1  0            999 V2000
    3.5279   -0.0594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9645    1.1596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607    0.4192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2728   -0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2519    1.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6875    1.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1971   -0.0594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4520   -0.8453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2519    2.4136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394    1.1736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6875    2.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216    0.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665   -1.5090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9645    2.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3930    2.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8034   -0.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9645    3.6466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174   -0.3458    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8383   -0.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210   -1.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174    0.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6591   -0.3458    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4800   -0.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6591   -1.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6591    0.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925   -0.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9121   -0.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925   -1.5963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6246   -0.7650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9121   -2.0119    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4800   -2.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6246   -1.5963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3372   -0.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9155   -2.8397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3372   -2.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3372    0.4681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  8 13  1  6  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
 29 33  1  1  0  0  0
 30 34  1  1  0  0  0
 32 35  1  6  0  0  0
 33 36  1  0  0  0  0
  7  8  1  0  0  0  0
 11 14  1  0  0  0  0
 30 32  1  0  0  0  0
M  END


  Mrv0541 02231219032D          

 36 38  0  0  1  0            999 V2000
    3.5279   -0.0594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9645    1.1596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607    0.4192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2728   -0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2519    1.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6875    1.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1971   -0.0594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4520   -0.8453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2519    2.4136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394    1.1736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6875    2.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216    0.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665   -1.5090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9645    2.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3930    2.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8034   -0.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9645    3.6466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174   -0.3458    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8383   -0.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210   -1.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174    0.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6591   -0.3458    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4800   -0.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6591   -1.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6591    0.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925   -0.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9121   -0.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925   -1.5963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6246   -0.7650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9121   -2.0119    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4800   -2.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6246   -1.5963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3372   -0.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9155   -2.8397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3372   -2.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3372    0.4681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  8 13  1  6  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
 29 33  1  1  0  0  0
 30 34  1  1  0  0  0
 32 35  1  6  0  0  0
 33 36  1  0  0  0  0
  7  8  1  0  0  0  0
 11 14  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029618

> <DATABASE_NAME>
MIME

> <SMILES>
CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC3O[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-KFQCIAAJSA-N

> <FORMULA>
C16H26N2O16P2

> <MOLECULAR_WEIGHT>
564.329

> <EXACT_MASS>
564.075755818

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
46.60785151813776

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[hydroxy({[(3R,4S,5S,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>
109.30219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dtdp-D-glucose

> <JCHEM_VEBER_RULE>
0

$$$$

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  C   UNK     0       6.585  -0.111   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       7.400   2.165   0.000  0.00  0.00           N+0
HETATM    3  O   UNK     0       5.340   0.783   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.109  -1.578   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.070   2.954   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.750   2.954   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.101  -0.111   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.577  -1.578   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       6.070   4.505   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       4.740   2.191   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.750   4.505   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.654   0.372   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.671  -2.817   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.400   5.281   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.067   5.281   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.500  -0.645   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       7.400   6.807   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0      -0.032  -0.645   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0      -1.565  -0.645   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.039  -2.178   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.032   0.893   0.000  0.00  0.00           O+0
HETATM   22  P   UNK     0      -3.097  -0.645   0.000  0.00  0.00           P+0
HETATM   23  O   UNK     0      -4.629  -0.652   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -3.097  -2.178   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -3.097   0.893   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.959  -1.428   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -7.303  -0.652   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.959  -2.980   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.633  -1.428   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.303  -3.756   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.629  -3.736   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -8.633  -2.980   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.963  -0.652   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -7.309  -5.301   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -9.963  -3.736   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -9.963   0.874   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9   10                                                  
CONECT    6    2   11                                                       
CONECT    7    3   12    8                                                  
CONECT    8    4   13    7                                                  
CONECT    9    5   14                                                       
CONECT   10    5                                                            
CONECT   11    6   15   14                                                  
CONECT   12    7   16                                                       
CONECT   13    8                                                            
CONECT   14    9   17   11                                                  
CONECT   15   11                                                            
CONECT   16   12   18                                                       
CONECT   17   14                                                            
CONECT   18   16   19   20   21                                             
CONECT   19   18   22                                                       
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22   19   23   24   25                                             
CONECT   23   22   26                                                       
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26   29                                                       
CONECT   28   26   30   31                                                  
CONECT   29   27   32   33                                                  
CONECT   30   28   34   32                                                  
CONECT   31   28                                                            
CONECT   32   29   35   30                                                  
CONECT   33   29   36                                                       
CONECT   34   30                                                            
CONECT   35   32                                                            
CONECT   36   33                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

Synonyms

Value	Source
dTDP-delta-Glucose	HMDB
dTDP-Glucose	HMDB
DTDPglucose	HMDB
mono-a-D-Glucopyranosyl ester	HMDB
mono-alpha-D-Glucopyranosyl ester	HMDB
mono-alpha-delta-Glucopyranosyl ester	HMDB
TDP-D-Glucose	HMDB
TDP-delta-Glucose	HMDB
TDP-GLC	HMDB
TDPG	HMDB
Thymidine 5-diphosphate-D-glucose	HMDB
Thymidine 5-diphosphate-delta-glucose	HMDB

Chemical Formula

C₁₆H₂₆N₂O₁₆P₂

Average Molecular Weight

564.329

Monoisotopic Molecular Weight

564.075755818

IUPAC Name

{[hydroxy({[(3R,4S,5S,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

dtdp-D-glucose

CAS Registry Number

2196-62-5

SMILES

CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC3O[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-KFQCIAAJSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleotides

Sub Class

Pyrimidine nucleotide sugars

Direct Parent

Pyrimidine nucleotide sugars

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

dTDP-alpha-D-glucose (CHEBI:35248 )

Functional Ontology

Not Available

Physical Properties

State

Expected 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	46.61 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 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
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Phylum	Total species	Hosts and Body Sites	Microbial Links
Proteobacteria	180	Human Feces; Human ; Pig	Unknown; Metabolic reconstruction
Firmicutes	298	Human Feces; Pig ; Human ; Cattle	Metabolic reconstruction
Actinobacteria	125	Human Feces; Human	Metabolic reconstruction
Verrucomicrobia	1	Human	Metabolic reconstruction
Bacteroidetes	126	Human Feces; Human	Metabolic reconstruction
Synergistetes	4	Human Feces	Metabolic reconstruction
Spirochaetes	1	Human Feces	Metabolic reconstruction
Thaumarchaeota	1	Human Feces	Metabolic reconstruction
Fusobacteria	20	Human Feces; Human	Metabolic reconstruction
Euryarchaeota	5	Human Feces; Cattle ; Human	Metabolic reconstruction
Candidatus Melainabacteria	1	Human Feces	Metabolic reconstruction
Planctomycetes	1	Human Feces	Metabolic reconstruction
Crenarchaeota	1	Human Feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

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		details

External Links

HMDB ID

HMDB0001328

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022557

KNApSAcK ID

Not Available

Chemspider ID

388455

KEGG Compound ID

C00842

BioCyc ID

Not Available

BiGG ID

36175

Wikipedia Link

Not Available

METLIN ID

6163

PubChem Compound

439324

PDB ID

Not Available

ChEBI ID

35248

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-Glucose (MMDBc0029618)

MOL for #<Metabolite:0x0000564abf62f5d8>

3D MOL for #<Metabolite:0x0000564abf62f5d8>

3D SDF for #<Metabolite:0x0000564abf62f5d8>

3D-SDF for #<Metabolite:0x0000564abf62f5d8>

PDB for #<Metabolite:0x0000564abf62f5d8>

3D PDB for #<Metabolite:0x0000564abf62f5d8>

SMILES for #<Metabolite:0x0000564abf62f5d8>

INCHI for #<Metabolite:0x0000564abf62f5d8>

Structure for #<Metabolite:0x0000564abf62f5d8>

3D Structure for #<Metabolite:0x0000564abf62f5d8>