MiMeDB: Showing metabocard for 4-O-beta-D-glucopyranosyl-D-gluconic acid (MMDBc0055531)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 19:58:11 UTC

Update Date

2022-08-12 20:09:24 UTC

Metabolite ID

MMDBc0055531

Metabolite Identification

Common Name

4-O-beta-D-glucopyranosyl-D-gluconic acid

Description

cellobionate, also known as cellobionic acid, belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review a small amount of articles have been published on cellobionate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172221582D          

 33 33  0  0  1  0            999 V2000
   -1.5395    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7770    1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1895    0.6336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7770   -0.0809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5230    1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9355    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9520   -0.0809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3020    1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7605    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    0.6336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9520    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145    0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    1.3480    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.3480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020    1.3480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -0.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    0.6336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    1.3480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -0.7954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.6336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  1  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
  3 15  1  6  0  0  0
  5 16  1  6  0  0  0
  6 17  1  6  0  0  0
  7 18  1  6  0  0  0
  8 19  1  6  0  0  0
  9 20  1  6  0  0  0
 21 11  2  0  0  0  0
 22 11  1  0  0  0  0
 23  4  1  0  0  0  0
 23 12  1  0  0  0  0
 10 24  1  6  0  0  0
 12 24  1  1  0  0  0
  3 25  1  6  0  0  0
  4 26  1  6  0  0  0
  5 27  1  1  0  0  0
  6 28  1  6  0  0  0
  7 29  1  6  0  0  0
  8 30  1  6  0  0  0
  9 31  1  1  0  0  0
 10 32  1  1  0  0  0
 12 33  1  6  0  0  0
M  CHG  1  22  -1
M  END


  Mrv1652306172221582D          

 33 33  0  0  1  0            999 V2000
   -1.5395    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7770    1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1895    0.6336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7770   -0.0809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5230    1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9355    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9520   -0.0809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3020    1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7605    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    0.6336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9520    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145    0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    1.3480    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.3480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020    1.3480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -0.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    0.6336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    1.3480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -0.7954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.6336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  1  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
  3 15  1  6  0  0  0
  5 16  1  6  0  0  0
  6 17  1  6  0  0  0
  7 18  1  6  0  0  0
  8 19  1  6  0  0  0
  9 20  1  6  0  0  0
 21 11  2  0  0  0  0
 22 11  1  0  0  0  0
 23  4  1  0  0  0  0
 23 12  1  0  0  0  0
 10 24  1  6  0  0  0
 12 24  1  1  0  0  0
  3 25  1  6  0  0  0
  4 26  1  6  0  0  0
  5 27  1  1  0  0  0
  6 28  1  6  0  0  0
  7 29  1  6  0  0  0
  8 30  1  6  0  0  0
  9 31  1  1  0  0  0
 10 32  1  1  0  0  0
 12 33  1  6  0  0  0
M  CHG  1  22  -1
M  END
> <DATABASE_ID>
MMDBc0055531

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](O)(CO)[C@@]([H])(O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/p-1/t3-,4-,5-,6+,7-,8-,9-,10-,12+/m1/s1

> <INCHI_KEY>
JYTUSYBCFIZPBE-ZNLUKOTNSA-M

> <FORMULA>
C12H21O12

> <MOLECULAR_WEIGHT>
357.289

> <EXACT_MASS>
357.103849696

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
31.40030789587863

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoate

> <JCHEM_LOGP>
-5.180579956333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.102947959919355

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.26137048997941

> <JCHEM_PKA_STRONGEST_BASIC>
-3.52479610734792

> <JCHEM_POLAR_SURFACE_AREA>
220.42999999999998

> <JCHEM_REFRACTIVITY>
81.5214

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0      -2.874   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.954   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.184   2.516   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.954   1.183   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.184  -0.151   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.976   2.516   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.746   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.644  -0.151   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.564   2.516   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.286   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.874   1.183   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.644   5.184   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -7.494   3.850   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -0.564   5.184   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -7.494   1.183   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -5.954  -1.485   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.746   1.183   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.976   5.184   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.874  -1.485   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.056   5.184   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.056   2.516   0.000  0.00  0.00           O-1
HETATM   23  O   UNK     0      -3.644   2.516   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.334   1.183   0.000  0.00  0.00           O+0
HETATM   25  H   UNK     0      -2.104   2.516   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0      -6.724   2.516   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0      -6.724  -0.151   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0      -4.414   1.183   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.206   3.850   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.516   2.516   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.414  -1.485   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.206   1.183   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.104  -0.151   0.000  0.00  0.00           H+0
CONECT    1    3   13                                                       
CONECT    2    4   14                                                       
CONECT    3    1   10   15   25                                             
CONECT    4    2    5   23   26                                             
CONECT    5    4    6   16   27                                             
CONECT    6    5    9   17   28                                             
CONECT    7    8   10   18   29                                             
CONECT    8    7   11   19   30                                             
CONECT    9    6   12   20   31                                             
CONECT   10    3    7   24   32                                             
CONECT   11    8   21   22                                                  
CONECT   12    9   23   24   33                                             
CONECT   13    1                                                            
CONECT   14    2                                                            
CONECT   15    3                                                            
CONECT   16    5                                                            
CONECT   17    6                                                            
CONECT   18    7                                                            
CONECT   19    8                                                            
CONECT   20    9                                                            
CONECT   21   11                                                            
CONECT   22   11                                                            
CONECT   23    4   12                                                       
CONECT   24   10   12                                                       
CONECT   25    3                                                            
CONECT   26    4                                                            
CONECT   27    5                                                            
CONECT   28    6                                                            
CONECT   29    7                                                            
CONECT   30    8                                                            
CONECT   31    9                                                            
CONECT   32   10                                                            
CONECT   33   12                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   66    0
END

Synonyms

Value	Source
4-O-beta-D-Glucopyranosyl-D-gluconate	ChEBI
4-O-beta-D-Glucosyl-D-gluconate	ChEBI
beta-D-Glucosyl-(1->4)-D-gluconate	ChEBI
4-O-b-D-Glucopyranosyl-D-gluconate	Generator
4-O-b-D-Glucopyranosyl-D-gluconic acid	Generator
4-O-beta-D-Glucopyranosyl-D-gluconic acid	Generator
4-O-Β-D-glucopyranosyl-D-gluconate	Generator
4-O-Β-D-glucopyranosyl-D-gluconic acid	Generator
4-O-b-D-Glucosyl-D-gluconate	Generator
4-O-b-D-Glucosyl-D-gluconic acid	Generator
4-O-beta-D-Glucosyl-D-gluconic acid	Generator
4-O-Β-D-glucosyl-D-gluconate	Generator
4-O-Β-D-glucosyl-D-gluconic acid	Generator
b-D-Glucosyl-(1->4)-D-gluconate	Generator
b-D-Glucosyl-(1->4)-D-gluconic acid	Generator
beta-D-Glucosyl-(1->4)-D-gluconic acid	Generator
Β-D-glucosyl-(1->4)-D-gluconate	Generator
Β-D-glucosyl-(1->4)-D-gluconic acid	Generator
Cellobionic acid	Generator

Molecular Formula

C₁₂H₂₁O₁₂

Average Mass

357.289

Monoisotopic Mass

357.103849696

IUPAC Name

(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoate

Traditional Name

(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoate

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(CO)[C@@]([H])(O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O

InChI Identifier

InChI=1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/p-1/t3-,4-,5-,6+,7-,8-,9-,10-,12+/m1/s1

InChI Key

JYTUSYBCFIZPBE-ZNLUKOTNSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Gluconic_acid
Disaccharide
Glycosyl compound
O-glycosyl compound
Medium-chain hydroxy acid
Medium-chain fatty acid
Beta-hydroxy acid
Heterocyclic fatty acid
Hydroxy fatty acid
Fatty acid
Hydroxy acid
Oxane
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Acetal
Polyol
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Alcohol
Organic oxide
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Organic anion
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

carbohydrate acid anion (CHEBI:76825 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	-5.2	ChemAxon
pKa (Strongest Acidic)	3.26	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	220.43 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	81.52 m³·mol⁻¹	ChemAxon
Polarizability	31.4 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

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

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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	1
Eukaryota/Fungi	Ascomycota	1

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

30786085

KEGG Compound ID

Not Available

BioCyc ID

CPD-16182

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72715775

PDB ID

Not Available

ChEBI ID

76825

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 4-O-beta-D-glucopyranosyl-D-gluconic acid (MMDBc0055531)

MOL for #<Metabolite:0x00007fecb17172a8>

3D MOL for #<Metabolite:0x00007fecb17172a8>

3D SDF for #<Metabolite:0x00007fecb17172a8>

3D-SDF for #<Metabolite:0x00007fecb17172a8>

PDB for #<Metabolite:0x00007fecb17172a8>

3D PDB for #<Metabolite:0x00007fecb17172a8>

SMILES for #<Metabolite:0x00007fecb17172a8>

INCHI for #<Metabolite:0x00007fecb17172a8>

Structure for #<Metabolite:0x00007fecb17172a8>

3D Structure for #<Metabolite:0x00007fecb17172a8>