MiMeDB: Showing metabocard for 4,6-Dideoxy-4-oxo-dTDP-D-glucose (MMDBc0029641)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:35:45 UTC

Update Date

2022-08-31 14:15:51 UTC

Metabolite ID

MMDBc0029641

Metabolite Identification

Common Name

4,6-Dideoxy-4-oxo-dTDP-D-glucose

Description

4,6-Dideoxy-4-oxo-dTDP-D-glucose is a product of the enzyme TDP-glucose 4,6-dehydratase [EC:4.2.1.46] in the Nucleotide sugars metabolism (KEGG)

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02231219072D          

 35 37  0  0  1  0            999 V2000
   20.8955   -0.2151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.6847    0.0434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2510    0.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6508   -1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3051   -0.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8572    0.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5754   -0.2358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.8236   -1.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0979   -0.2461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1432   -1.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6395    1.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7896    0.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3341   -1.6868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2668    0.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8015    1.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1761   -0.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0526    0.8223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3524   -0.5322    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.5286   -0.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3489   -1.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3489    0.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7013   -0.5322    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.8776   -0.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6979   -1.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6979    0.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1780   -0.9355    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.1711   -1.7489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4783   -0.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4645   -2.1521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8845   -2.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7717   -0.9251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7648   -1.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4576   -2.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0754   -0.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0480   -2.1418    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
 26 23  1  4  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  6  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  1  0  0  0
 31 34  1  1  0  0  0
 32 35  2  0  0  0  0
  7  8  1  0  0  0  0
 11 14  1  0  0  0  0
 31 32  1  0  0  0  0
M  END


  Mrv0541 02231219072D          

 35 37  0  0  1  0            999 V2000
   20.8955   -0.2151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.6847    0.0434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2510    0.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6508   -1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3051   -0.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8572    0.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5754   -0.2358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.8236   -1.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0979   -0.2461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1432   -1.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6395    1.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7896    0.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3341   -1.6868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2668    0.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8015    1.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1761   -0.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0526    0.8223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3524   -0.5322    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.5286   -0.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3489   -1.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3489    0.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7013   -0.5322    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.8776   -0.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6979   -1.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6979    0.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1780   -0.9355    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.1711   -1.7489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4783   -0.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4645   -2.1521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8845   -2.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7717   -0.9251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7648   -1.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4576   -2.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0754   -0.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0480   -2.1418    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
 26 23  1  4  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  6  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  1  0  0  0
 31 34  1  1  0  0  0
 32 35  2  0  0  0  0
  7  8  1  0  0  0  0
 11 14  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029641

> <DATABASE_NAME>
MIME

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

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

> <INCHI_KEY>
PSXWNITXWWECNY-SRPWTXKTSA-N

> <FORMULA>
C16H24N2O15P2

> <MOLECULAR_WEIGHT>
546.3137

> <EXACT_MASS>
546.065191132

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
45.19479385134565

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-2.038333385333333

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.156267955531494

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7324983702137238

> <JCHEM_PKA_STRONGEST_BASIC>
-3.240344259094388

> <JCHEM_POLAR_SURFACE_AREA>
247.91999999999993

> <JCHEM_REFRACTIVITY>
106.9918

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

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

> <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      39.005  -0.402   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      40.478   0.081   0.000  0.00  0.00           N+0
HETATM    3  O   UNK     0      37.802   0.480   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      38.548  -1.913   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      41.636  -0.948   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      40.800   1.593   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      36.541  -0.440   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      37.004  -1.913   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      43.116  -0.459   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      41.334  -2.454   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      42.260   2.082   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      35.074   0.036   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      36.090  -3.149   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      43.431   1.052   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      42.563   3.594   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      33.929  -0.993   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      44.898   1.535   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0      32.391  -0.993   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0      30.853  -0.993   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      32.385  -2.531   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      32.385   0.544   0.000  0.00  0.00           O+0
HETATM   22  P   UNK     0      29.309  -0.993   0.000  0.00  0.00           P+0
HETATM   23  O   UNK     0      27.772  -0.993   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      29.303  -2.531   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      29.303   0.544   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      26.466  -1.746   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      26.453  -3.265   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      25.159  -0.987   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      25.134  -4.017   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      27.784  -4.043   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      23.841  -1.727   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      23.828  -3.245   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      25.121  -5.555   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      22.541  -0.974   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      22.490  -3.998   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   30                                                  
CONECT   28   26   31                                                       
CONECT   29   27   32   33                                                  
CONECT   30   27                                                            
CONECT   31   28   34   32                                                  
CONECT   32   29   35   31                                                  
CONECT   33   29                                                            
CONECT   34   31                                                            
CONECT   35   32                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

Synonyms

Value	Source
dTDP-4-Dehydro-6-deoxy-D-glucose	HMDB
dTDP-4-Dehydro-6-deoxy-L-mannose	HMDB
dTDP-4-Dehydro-L-rhamnose	HMDB
dTDP-4-oxo-6-Deoxy-D-glucose	HMDB
dTDP-4-oxo-6-Deoxy-L-mannose	HMDB
dTDP-4-oxo-L-Rhamnose	HMDB
TDP-4-Keto-6-deoxy-D-glucose	HMDB
TDP-4-oxo-6-Deoxy-D-glucose	HMDB
dTDP-6-Deoxy-4-ketoglucose	HMDB
dTDP-KDG	HMDB
dTDP-6-Deoxy-D-xylo-4-hexulose	MeSH
Thymidine diphosphate-6-deoxy-xylo-4-hexulose, alpha-isomer	MeSH
Thymidine diphosphate-6-deoxy-xylo-4-hexulose	MeSH
dTDP-DXH	MeSH
Thymidine diphosphate-6-deoxy-D-xylo-4-hexulose	MeSH

Molecular Formula

C₁₆H₂₄N₂O₁₅P₂

Average Mass

546.3137

Monoisotopic Mass

546.065191132

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

PSXWNITXWWECNY-SRPWTXKTSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleotides

Sub Class

Pyrimidine nucleotide sugars

Direct Parent

Pyrimidine nucleotide sugars

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

TDP-sugar (CHEBI:16620 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	11.3 g/L	ALOGPS
logP	-0.93	ALOGPS
logP	-2	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	1.73	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	247.92 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	106.99 m³·mol⁻¹	ChemAxon
Polarizability	45.19 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	splash10-004i-9812620000-55c82e214c8402cb2283	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00b9-9823704000-df6af03755642135c5a0	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-5240324bf97c105ae51d	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-3921000000-7e9e2dfed9a99533be0a	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-4900000000-c718341e14191248128a	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f6t-3403290000-9b28f5967f6c5a9fa675	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fbc-5904010000-e8611fa8f8e1490b7ed1	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6u-5901000000-2158145d7f9abac6643e	2015-09-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	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

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0007970	4,6-Dideoxy-4-oxo-dTDP-D-glucose	dTDP-4-Dehydro-6-deoxy-L-mannose	Not Available		VMH	30371894
MMDBr0007972	dTDP-D-Glucose	4,6-Dideoxy-4-oxo-dTDP-D-glucose	Not Available		VMH	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	173	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human stool; Human feces; pleural fluid plaque; bal	Unknown; Metabolic reconstruction
Bacteria	Firmicutes	283	Human feces; Human pleural fluid plaque; Pig ; Human ; Cattle ; Human saliva; Human stool	Metabolic reconstruction
Bacteria	Actinobacteria	117	Human feces; Human pleural fluid plaque; Human dental plaque; Human sputum; Human ; Human nasopharyngeal swab; Human supragingival plaque; Human mucosa; Human subgingival plaque; Human saliva	Metabolic reconstruction
Bacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Bacteroidetes	116	Human feces; Human appendix biopsy; Human ; Human stool; Human saliva; Human gastric fluid; Human urine; Human subgingival plaque; Human supragingival plaque	Metabolic reconstruction
Bacteria	Synergistetes	3	Human feces	Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	19	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	5		Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction

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

HMDB0001399

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022601

KNApSAcK ID

Not Available

Chemspider ID

391705

KEGG Compound ID

C11907

BioCyc ID

Not Available

BiGG ID

35701

Wikipedia Link

Not Available

METLIN ID

6218

PubChem Compound

443496

PDB ID

Not Available

ChEBI ID

16620

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 4,6-Dideoxy-4-oxo-dTDP-D-glucose (MMDBc0029641)

MOL for #<Metabolite:0x00007fdb50b08cf8>

3D MOL for #<Metabolite:0x00007fdb50b08cf8>

3D SDF for #<Metabolite:0x00007fdb50b08cf8>

3D-SDF for #<Metabolite:0x00007fdb50b08cf8>

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3D PDB for #<Metabolite:0x00007fdb50b08cf8>

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Structure for #<Metabolite:0x00007fdb50b08cf8>

3D Structure for #<Metabolite:0x00007fdb50b08cf8>