MiMeDB: Showing metabocard for UDP-4-dehydro-6-deoxy-D-glucose (MMDBc0053889)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-05-16 21:37:41 UTC

Update Date

2024-04-30 20:50:33 UTC

Metabolite ID

MMDBc0053889

Metabolite Identification

Common Name

UDP-4-dehydro-6-deoxy-D-glucose

Description

UDP-4-dehydro-6-deoxy-D-glucose, also known as UDP-4-keto-6-deoxy-D-glucose, belongs to the class of organic compounds known as pyrimidine nucleotide sugars. These are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group. UDP-4-dehydro-6-deoxy-D-glucose is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, UDP-4-dehydro-6-deoxy-D-glucose has been detected, but not quantified in, several different foods, such as oregon yampahs, oriental wheats, chinese mustards, blackcurrants, and pomegranates. This could make UDP-4-dehydro-6-deoxy-D-glucose a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241203552D          

 35 37  0  0  1  0            999 V2000
    7.7214  -14.3876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7214  -15.2126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0070  -13.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0070  -15.6251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2925  -14.3876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2925  -15.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5780  -13.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5780  -15.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0070  -16.4502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4359  -15.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4359  -13.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1504  -14.3876    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.5630  -13.6732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8649  -14.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7379  -15.1022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5794  -14.3876    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.9919  -15.1022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1669  -13.6732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2939  -13.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0083  -14.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7228  -13.9751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8090  -13.1547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4765  -14.3107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6160  -12.9831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0285  -13.6976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6480  -15.1177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8490  -13.7838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9516  -12.2295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4667  -11.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7721  -12.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8022  -10.8083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1076  -11.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6227  -10.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6462  -11.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9583   -9.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5  7  1  1  0  0  0
  8  6  2  0  0  0  0
  4  9  1  1  0  0  0
  2 10  1  6  0  0  0
  1 11  1  1  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 11 12  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19 16  1  0  0  0  0
 14 16  1  0  0  0  0
 20 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 25 24  1  0  0  0  0
 21 20  1  1  0  0  0
 23 26  1  6  0  0  0
 25 27  1  6  0  0  0
 29 28  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  2  0  0  0  0
 33 31  1  0  0  0  0
 33 32  1  0  0  0  0
 24 28  1  1  0  0  0
 34 29  2  0  0  0  0
 35 33  2  0  0  0  0
M  END


  Mrv0541 02241203552D          

 35 37  0  0  1  0            999 V2000
    7.7214  -14.3876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7214  -15.2126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0070  -13.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0070  -15.6251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2925  -14.3876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2925  -15.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5780  -13.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5780  -15.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0070  -16.4502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4359  -15.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4359  -13.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1504  -14.3876    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.5630  -13.6732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8649  -14.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7379  -15.1022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5794  -14.3876    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.9919  -15.1022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1669  -13.6732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2939  -13.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0083  -14.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7228  -13.9751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8090  -13.1547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4765  -14.3107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6160  -12.9831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0285  -13.6976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6480  -15.1177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8490  -13.7838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9516  -12.2295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4667  -11.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7721  -12.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8022  -10.8083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1076  -11.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6227  -10.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6462  -11.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9583   -9.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5  7  1  1  0  0  0
  8  6  2  0  0  0  0
  4  9  1  1  0  0  0
  2 10  1  6  0  0  0
  1 11  1  1  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 11 12  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19 16  1  0  0  0  0
 14 16  1  0  0  0  0
 20 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 25 24  1  0  0  0  0
 21 20  1  1  0  0  0
 23 26  1  6  0  0  0
 25 27  1  6  0  0  0
 29 28  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  2  0  0  0  0
 33 31  1  0  0  0  0
 33 32  1  0  0  0  0
 24 28  1  1  0  0  0
 34 29  2  0  0  0  0
 35 33  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0053889

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/t5-,6-,9-,10+,11-,12-,13-,14+/m1/s1

> <INCHI_KEY>
DDWGQQADOIMFOI-XRTQJECLSA-N

> <FORMULA>
C15H22N2O16P2

> <MOLECULAR_WEIGHT>
548.2865

> <EXACT_MASS>
548.04445569

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
44.11820863486476

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.85

> <JCHEM_LOGP>
-3.334521937666667

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1562596858894967

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7324936448933905

> <JCHEM_PKA_STRONGEST_BASIC>
-3.664543362841415

> <JCHEM_POLAR_SURFACE_AREA>
268.15

> <JCHEM_REFRACTIVITY>
104.14539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      14.413 -26.857   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.413 -28.397   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      13.080 -26.087   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      13.080 -29.167   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.746 -26.857   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.746 -28.397   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.412 -26.087   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.412 -29.167   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      13.080 -30.707   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      15.747 -29.167   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      15.747 -26.087   0.000  0.00  0.00           O+0
HETATM   12  P   UNK     0      17.081 -26.857   0.000  0.00  0.00           P+0
HETATM   13  O   UNK     0      17.851 -25.523   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      18.414 -27.627   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      16.311 -28.191   0.000  0.00  0.00           O+0
HETATM   16  P   UNK     0      19.748 -26.857   0.000  0.00  0.00           P+0
HETATM   17  O   UNK     0      20.518 -28.191   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      18.978 -25.523   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      21.082 -26.087   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      22.415 -26.857   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.749 -26.087   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      23.910 -24.555   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      25.156 -26.713   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      25.417 -24.235   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      26.187 -25.569   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      25.476 -28.220   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      27.718 -25.730   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      26.043 -22.828   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      25.138 -21.582   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      27.575 -22.667   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      25.764 -20.175   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      28.201 -21.260   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      27.296 -20.015   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      23.606 -21.743   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      27.922 -18.608   0.000  0.00  0.00           O+0
CONECT    1    2    3   11                                                  
CONECT    2    1    4   10                                                  
CONECT    3    1    5                                                       
CONECT    4    2    6    9                                                  
CONECT    5    3    6    7                                                  
CONECT    6    4    5    8                                                  
CONECT    7    5                                                            
CONECT    8    6                                                            
CONECT    9    4                                                            
CONECT   10    2                                                            
CONECT   11    1   12                                                       
CONECT   12   13   14   15   11                                             
CONECT   13   12                                                            
CONECT   14   12   16                                                       
CONECT   15   12                                                            
CONECT   16   17   18   19   14                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21                                                       
CONECT   21   22   23   20                                                  
CONECT   22   21   24                                                       
CONECT   23   21   25   26                                                  
CONECT   24   22   25   28                                                  
CONECT   25   23   24   27                                                  
CONECT   26   23                                                            
CONECT   27   25                                                            
CONECT   28   29   30   24                                                  
CONECT   29   28   31   34                                                  
CONECT   30   28   32                                                       
CONECT   31   29   33                                                       
CONECT   32   30   33                                                       
CONECT   33   31   32   35                                                  
CONECT   34   29                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

Synonyms

Value	Source
UDP-4-Keto-6-deoxy-D-glucose	HMDB
UDP-4-oxo-6-Deoxy-D-glucose	HMDB
{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}[({[(2S,3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]oxy}(hydroxy)phosphoryl)oxy]phosphinate	Generator

Molecular Formula

C₁₅H₂₂N₂O₁₆P₂

Average Mass

548.2865

Monoisotopic Mass

548.04445569

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C15H22N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/t5-,6-,9-,10+,11-,12-,13-,14+/m1/s1

InChI Key

DDWGQQADOIMFOI-XRTQJECLSA-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 ribonucleoside diphosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Organic pyrophosphate
Pyrimidone
Monoalkyl phosphate
Hydropyrimidine
Monosaccharide
Organic phosphoric acid derivative
Oxane
Phosphoric acid ester
Pyrimidine
Alkyl phosphate
Vinylogous amide
Heteroaromatic compound
Tetrahydrofuran
Cyclic ketone
Ketone
Urea
Secondary alcohol
Lactam
Azacycle
Oxacycle
Organoheterocyclic compound
Alcohol
Organopnictogen compound
Carbonyl group
Organic oxide
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	15.3 g/L	ALOGPS
logP	-0.85	ALOGPS
logP	-3.3	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	1.73	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	268.15 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	104.15 m³·mol⁻¹	ChemAxon
Polarizability	44.12 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	splash10-0fc3-6865930000-39c27a4fa5981384b3d0	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-004i-6952838000-d1bcd4f9e8a0175dbd68	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0901110000-ad7467240ffbf1ad6fe0	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-4911000000-9e965856de91bd297662	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-5900000000-f8be9878d22d41d56d43	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0w2d-6602290000-1b29fe0443d4cc4bd83a	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01r6-9604010000-f726a61eb15cc01f28a0	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bvl-5901000000-602ab5e4b1d199e30c64	2017-09-01	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

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
Eukaryota/Fungi	Basidiomycota	8	Human feces
Eukaryota/Fungi	Ascomycota	2

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

HMDB0012300

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028923

KNApSAcK ID

Not Available

Chemspider ID

389204

KEGG Compound ID

C04089

BioCyc ID

CPD-663

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440219

PDB ID

Not Available

ChEBI ID

16553

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for UDP-4-dehydro-6-deoxy-D-glucose (MMDBc0053889)

MOL for #<Metabolite:0x00007fecfeef9460>

3D MOL for #<Metabolite:0x00007fecfeef9460>

3D SDF for #<Metabolite:0x00007fecfeef9460>

3D-SDF for #<Metabolite:0x00007fecfeef9460>

PDB for #<Metabolite:0x00007fecfeef9460>

3D PDB for #<Metabolite:0x00007fecfeef9460>

SMILES for #<Metabolite:0x00007fecfeef9460>

INCHI for #<Metabolite:0x00007fecfeef9460>

Structure for #<Metabolite:0x00007fecfeef9460>

3D Structure for #<Metabolite:0x00007fecfeef9460>