MiMeDB: Showing metabocard for CDP-4-dehydro-3,6-dideoxy-alpha-D-glucose (MMDBc0054383)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 23:09:46 UTC

Update Date

2022-09-01 02:28:51 UTC

Metabolite ID

MMDBc0054383

Metabolite Identification

Common Name

CDP-4-dehydro-3,6-dideoxy-alpha-D-glucose

Description

Structure

MOL SDF PDB SMILES InChI

 
  Mrv1533006041517142D          
 
 34 36  0  0  1  0            999 V2000
   20.1799  -14.0112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6994  -12.6372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5024  -13.5181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9315  -14.7792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.9841  -12.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4147  -12.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8399  -13.9961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0996  -14.7792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.4171  -15.3959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9841  -11.4025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2727  -12.6259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4147  -11.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0607  -13.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6291  -15.4035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6994  -10.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2399  -13.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6994  -10.1678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4231  -13.7552    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.6024  -13.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4231  -14.5759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4231  -12.9383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7818  -13.7552    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.9612  -13.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7743  -14.5759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7818  -12.9383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2535  -14.1656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2535  -14.9937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5382  -13.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5382  -15.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9649  -15.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8268  -14.1656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8268  -14.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1190  -13.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1153  -15.4003    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
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  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  6  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
 31 33  1  1  0  0  0
 32 34  2  0  0  0  0
  7  8  1  0  0  0  0
 12 15  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

 
  Mrv1533006041517142D          
 
 34 36  0  0  1  0            999 V2000
   20.1799  -14.0112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6994  -12.6372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5024  -13.5181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9315  -14.7792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.9841  -12.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4147  -12.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8399  -13.9961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0996  -14.7792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.4171  -15.3959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9841  -11.4025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2727  -12.6259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4147  -11.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0607  -13.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6291  -15.4035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6994  -10.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2399  -13.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6994  -10.1678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4231  -13.7552    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.6024  -13.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4231  -14.5759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4231  -12.9383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7818  -13.7552    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.9612  -13.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7743  -14.5759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7818  -12.9383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2535  -14.1656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2535  -14.9937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5382  -13.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5382  -15.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9649  -15.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8268  -14.1656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8268  -14.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1190  -13.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1153  -15.4003    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
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  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  6  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
 31 33  1  1  0  0  0
 32 34  2  0  0  0  0
  7  8  1  0  0  0  0
 12 15  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054383

> <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(N)=NC2=O)[C@H](O)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6,8-9,11-14,20-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/t6-,8-,9-,11-,12-,13-,14-/m1/s1

> <INCHI_KEY>
DATWFRMXXZBEPM-SNAICPSHSA-N

> <FORMULA>
C15H23N3O14P2

> <MOLECULAR_WEIGHT>
531.304

> <EXACT_MASS>
531.065526429

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
44.035747749085274

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.48

> <JCHEM_LOGP>
-3.113971589113719

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.7406214088384129

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.03385362952280602

> <JCHEM_PKA_STRONGEST_BASIC>
3.1768580728997025

> <JCHEM_POLAR_SURFACE_AREA>
257.19999999999993

> <JCHEM_REFRACTIVITY>
104.7864

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy[(2R,3R,6R)-3-hydroxy-6-methyl-5-oxooxan-2-yl]oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUN-15         0                                  
HETATM    1  C   UNK     0      37.669 -26.154   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      38.639 -23.590   0.000  0.00  0.00           N+0
HETATM    3  O   UNK     0      36.404 -25.234   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      37.206 -27.588   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      37.304 -22.809   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      39.974 -22.838   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      35.168 -26.126   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      35.653 -27.588   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      38.112 -28.739   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      37.304 -21.285   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      35.976 -23.568   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      39.974 -21.285   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.713 -25.676   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      34.774 -28.753   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      38.639 -20.512   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      32.181 -25.676   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      38.639 -18.980   0.000  0.00  0.00           N+0
HETATM   18  P   UNK     0      30.656 -25.676   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0      29.124 -25.676   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      30.656 -27.208   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      30.656 -24.152   0.000  0.00  0.00           O+0
HETATM   22  P   UNK     0      27.593 -25.676   0.000  0.00  0.00           P+0
HETATM   23  O   UNK     0      26.061 -25.676   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      27.579 -27.208   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      27.593 -24.152   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      24.740 -26.443   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.740 -27.988   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      23.405 -25.676   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      23.405 -28.768   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      26.068 -28.747   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      22.077 -26.443   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.077 -27.988   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.756 -25.676   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      20.749 -28.747   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    9                                                  
CONECT    5    2   10   11                                                  
CONECT    6    2   12                                                       
CONECT    7    3   13    8                                                  
CONECT    8    4   14    7                                                  
CONECT    9    4                                                            
CONECT   10    5   15                                                       
CONECT   11    5                                                            
CONECT   12    6   15                                                       
CONECT   13    7   16                                                       
CONECT   14    8                                                            
CONECT   15   10   17   12                                                  
CONECT   16   13   18                                                       
CONECT   17   15                                                            
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                                                       
CONECT   30   27                                                            
CONECT   31   28   33   32                                                  
CONECT   32   29   34   31                                                  
CONECT   33   31                                                            
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

Synonyms

Value	Source
CDP-3,6-Dideoxy-D-erythro-hexos-4-ulose	ChEBI
CDP-4-Dehydro-3,6-dideoxy-D-glucose	ChEBI
Cytidine diphosphate-4-keto-3,6-dideoxyglucose	ChEBI
Cytidine diphosphoric acid-4-keto-3,6-dideoxyglucose	Generator
CDP-4-Dehydro-3,6-dideoxy-a-D-glucose	Generator
CDP-4-Dehydro-3,6-dideoxy-α-D-glucose	Generator
CDP-4-Dehydro-3,6-dideoxy-alpha-D-glucose	KEGG

Molecular Formula

C₁₅H₂₃N₃O₁₄P₂

Average Mass

531.304

Monoisotopic Mass

531.065526429

IUPAC Name

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

Traditional Name

{[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy[(2R,3R,6R)-3-hydroxy-6-methyl-5-oxooxan-2-yl]oxyphosphinic 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(N)=NC2=O)[C@H](O)CC1=O

InChI Identifier

InChI=1S/C15H23N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6,8-9,11-14,20-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/t6-,8-,9-,11-,12-,13-,14-/m1/s1

InChI Key

DATWFRMXXZBEPM-SNAICPSHSA-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-5-phosphate
Pentose phosphate
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Organic pyrophosphate
Aminopyrimidine
Pyrimidone
Monoalkyl phosphate
Phosphoric acid ester
Hydropyrimidine
Oxane
Alkyl phosphate
Imidolactam
Organic phosphoric acid derivative
Pyrimidine
Monosaccharide
Heteroaromatic compound
Tetrahydrofuran
Ketone
Cyclic ketone
Secondary alcohol
Organoheterocyclic compound
Azacycle
Oxacycle
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Amine
Organic nitrogen compound
Primary amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

CDP-4-dehydro-3,6-dideoxy-D-glucose (CHEBI:70800 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	18.8 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-3.1	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	-0.034	ChemAxon
pKa (Strongest Basic)	3.18	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	257.2 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	104.79 m³·mol⁻¹	ChemAxon
Polarizability	44.04 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 (TMS_2_21) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0901110000-317fae9f95db8937e955	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-2910000000-5d720dd423f24e5f0a86	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-4900000000-d14a8f3be5392fd9575f	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0bu0-3901330000-4372466893debffa0d10	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-8923010000-7b612616377030e80491	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bvl-5900000000-e78e202e2de7c5682b9a	2019-02-23	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

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

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0015361	CDP-alpha-D-abequose	CDP-4-dehydro-3,6-dideoxy-alpha-D-glucose	CDP-abequose synthase	Synthesis	RHEA	34755880
MMDBr0015362	CDP-alpha-D-paratose	CDP-4-dehydro-3,6-dideoxy-alpha-D-glucose	CDP-paratose synthase	Synthesis	RHEA	34755880

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	4	Human

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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C04297

BioCyc ID

CPD-1078

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

193002

PDB ID

Not Available

ChEBI ID

70800

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for CDP-4-dehydro-3,6-dideoxy-alpha-D-glucose (MMDBc0054383)

MOL for #<Metabolite:0x00007fa4e1a022c8>

3D MOL for #<Metabolite:0x00007fa4e1a022c8>

3D SDF for #<Metabolite:0x00007fa4e1a022c8>

3D-SDF for #<Metabolite:0x00007fa4e1a022c8>

PDB for #<Metabolite:0x00007fa4e1a022c8>

3D PDB for #<Metabolite:0x00007fa4e1a022c8>

SMILES for #<Metabolite:0x00007fa4e1a022c8>

INCHI for #<Metabolite:0x00007fa4e1a022c8>

Structure for #<Metabolite:0x00007fa4e1a022c8>

3D Structure for #<Metabolite:0x00007fa4e1a022c8>