MiMeDB: Showing metabocard for 6-phospho-beta-D-glucosyl-(1->4)-D-glucose (MMDBc0055610)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:00:16 UTC

Update Date

2022-08-12 20:09:26 UTC

Metabolite ID

MMDBc0055610

Metabolite Identification

Common Name

6-phospho-beta-D-glucosyl-(1->4)-D-glucose

Description

6-phosphonato-beta-D-glucosyl-(1->4)-D-glucose(2-), also known as 6'-O-phosphonatocellobiose or 4-O-(6-O-phosphonato-beta-D-glucopyranosyl)-D-glucopyranose, belongs to the class of organic compounds known as disaccharide phosphates. These are disaccharides carrying one or more phosphate group on a sugar unit. Based on a literature review very few articles have been published on 6-phosphonato-beta-D-glucosyl-(1->4)-D-glucose(2-).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222002D          

 37 38  0  0  1  0            999 V2000
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    5.2520    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1599    3.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  6  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
  5 14  1  6  0  0  0
  6 15  1  6  0  0  0
  7 16  1  6  0  0  0
  8 17  1  1  0  0  0
  9 18  1  6  0  0  0
 19 11  1  0  0  0  0
 23  2  1  0  0  0  0
 24  3  1  0  0  0  0
 24 11  1  0  0  0  0
 25  4  1  0  0  0  0
 25 12  1  0  0  0  0
 10 26  1  6  0  0  0
 12 26  1  1  0  0  0
 27 20  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  2  0  0  0  0
 27 23  1  0  0  0  0
  3 28  1  1  0  0  0
  4 29  1  6  0  0  0
  5 30  1  1  0  0  0
  6 31  1  6  0  0  0
  7 32  1  1  0  0  0
  8 33  1  6  0  0  0
  9 34  1  1  0  0  0
 10 35  1  6  0  0  0
 36 11  1  0  0  0  0
 12 37  1  6  0  0  0
M  CHG  2  20  -1  21  -1
M  END


  Mrv1652306172222002D          

 37 38  0  0  1  0            999 V2000
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    5.2520    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1599    3.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  6  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
  5 14  1  6  0  0  0
  6 15  1  6  0  0  0
  7 16  1  6  0  0  0
  8 17  1  1  0  0  0
  9 18  1  6  0  0  0
 19 11  1  0  0  0  0
 23  2  1  0  0  0  0
 24  3  1  0  0  0  0
 24 11  1  0  0  0  0
 25  4  1  0  0  0  0
 25 12  1  0  0  0  0
 10 26  1  6  0  0  0
 12 26  1  1  0  0  0
 27 20  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  2  0  0  0  0
 27 23  1  0  0  0  0
  3 28  1  1  0  0  0
  4 29  1  6  0  0  0
  5 30  1  1  0  0  0
  6 31  1  6  0  0  0
  7 32  1  1  0  0  0
  8 33  1  6  0  0  0
  9 34  1  1  0  0  0
 10 35  1  6  0  0  0
 36 11  1  0  0  0  0
 12 37  1  6  0  0  0
M  CHG  2  20  -1  21  -1
M  END
> <DATABASE_ID>
MMDBc0055610

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C1(O)O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(COP([O-])([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1

> <INCHI_KEY>
ITPHOIFCAFNCLL-CUHNMECISA-L

> <FORMULA>
C12H21O14P

> <MOLECULAR_WEIGHT>
420.261

> <EXACT_MASS>
420.067989514

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
35.433245035768735

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-4.826940895000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.248732816920882

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2229148950991595

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6493657530385395

> <JCHEM_POLAR_SURFACE_AREA>
241.71999999999997

> <JCHEM_REFRACTIVITY>
76.96620000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6'-phosphonatocellobiose

> <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      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       7.438   9.804   0.000  0.00  0.00           O-1
HETATM   21  O   UNK     0       8.002   7.700   0.000  0.00  0.00           O-1
HETATM   22  O   UNK     0       5.898   7.136   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   27  P   UNK     0       6.668   8.470   0.000  0.00  0.00           P+0
HETATM   28  H   UNK     0      -2.667   7.700   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       4.001  10.010   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.667  12.320   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.334  10.010   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.000   7.700   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.334   5.390   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.000  12.320   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.334   5.390   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.000   3.080   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.334  10.010   0.000  0.00  0.00           H+0
CONECT    1    3   13                                                       
CONECT    2    4   23                                                       
CONECT    3    1   10   24   28                                             
CONECT    4    2    5   25   29                                             
CONECT    5    4    6   14   30                                             
CONECT    6    5    9   15   31                                             
CONECT    7    8   10   16   32                                             
CONECT    8    7   11   17   33                                             
CONECT    9    6   12   18   34                                             
CONECT   10    3    7   26   35                                             
CONECT   11    8   19   24   36                                             
CONECT   12    9   25   26   37                                             
CONECT   13    1                                                            
CONECT   14    5                                                            
CONECT   15    6                                                            
CONECT   16    7                                                            
CONECT   17    8                                                            
CONECT   18    9                                                            
CONECT   19   11                                                            
CONECT   20   27                                                            
CONECT   21   27                                                            
CONECT   22   27                                                            
CONECT   23    2   27                                                       
CONECT   24    3   11                                                       
CONECT   25    4   12                                                       
CONECT   26   10   12                                                       
CONECT   27   20   21   22   23                                             
CONECT   28    3                                                            
CONECT   29    4                                                            
CONECT   30    5                                                            
CONECT   31    6                                                            
CONECT   32    7                                                            
CONECT   33    8                                                            
CONECT   34    9                                                            
CONECT   35   10                                                            
CONECT   36   11                                                            
CONECT   37   12                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   76    0
END

Synonyms

Value	Source
4-O-(6-O-Phosphonato-beta-D-glucopyranosyl)-D-glucopyranose	ChEBI
6'-O-Phosphonatocellobiose	ChEBI
6'-O-Phosphonatocellobiose dianion	ChEBI
6'-O-Phosphonatocellobiose(2-)	ChEBI
6'-Phosphonatocellobiose	ChEBI
6'-Phosphonatocellobiose dianion	ChEBI
6'-Phosphonatocellobiose(2-)	ChEBI
6-Phospho-beta-D-glucosyl-(1->4)-D-glucose	ChEBI
6-Phosphonato-beta-D-glucosyl-(1->4)-D-glucose	ChEBI
6-Phosphonato-beta-D-glucosyl-(1->4)-D-glucose dianion	ChEBI
4-O-(6-O-Phosphonato-b-D-glucopyranosyl)-D-glucopyranose	Generator
4-O-(6-O-Phosphonato-β-D-glucopyranosyl)-D-glucopyranose	Generator
6-Phospho-b-D-glucosyl-(1->4)-D-glucose	Generator
6-Phospho-β-D-glucosyl-(1->4)-D-glucose	Generator
6-Phosphonato-b-D-glucosyl-(1->4)-D-glucose	Generator
6-Phosphonato-β-D-glucosyl-(1->4)-D-glucose	Generator
6-Phosphonato-b-D-glucosyl-(1->4)-D-glucose dianion	Generator
6-Phosphonato-β-D-glucosyl-(1->4)-D-glucose dianion	Generator
6-Phosphonato-b-D-glucosyl-(1->4)-D-glucose(2-)	Generator
6-Phosphonato-β-D-glucosyl-(1->4)-D-glucose(2-)	Generator

Molecular Formula

C₁₂H₂₁O₁₄P

Average Mass

420.261

Monoisotopic Mass

420.067989514

IUPAC Name

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

Traditional Name

6'-phosphonatocellobiose

CAS Registry Number

Not Available

SMILES

[H]C1(O)O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(COP([O-])([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1

InChI Key

ITPHOIFCAFNCLL-CUHNMECISA-L

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as disaccharide phosphates. These are disaccharides carrying one or more phosphate group on a sugar unit.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Disaccharide phosphates

Alternative Parents

Substituents

Disaccharide phosphate
Glycosyl compound
O-glycosyl compound
Organic phosphoric acid derivative
Oxane
Phosphoric acid ester
Alkyl phosphate
Hemiacetal
Secondary alcohol
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic anion
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

organophosphate oxoanion (CHEBI:58312 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	-4.8	ChemAxon
pKa (Strongest Acidic)	1.22	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	241.72 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	76.97 m³·mol⁻¹	ChemAxon
Polarizability	35.43 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-21	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
MMDBr0012937	6-phospho-beta-D-glucosyl-(1->4)-D-glucose	D-Glucose	6-phospho-beta-glucosidase	Carbohydrate hydrolysis	RHEA	34755880
MMDBr0012938	6-phospho-beta-D-glucosyl-(1->4)-D-glucose	D-Glucose	6-phospho-beta-glucosidase	Carbohydrate hydrolysis	RHEA	34755880
MMDBr0014158	Adenosine triphosphate	6-phospho-beta-D-glucosyl-(1->4)-D-glucose	Beta-glucoside kinase	Phosphorylation	RHEA	34755880
MMDBr0025321	Cellobiose	L-Histidine	PTS system oligo-beta-mannoside-specific EIIB component	Phosphorylation	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
Bacteria	Firmicutes	4	Human feces
Bacteria	Proteobacteria	3	Human ; Human sputum; Human subgingival plaque; Human feces
Bacteria	Thermotogae	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

26331119

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

49852297

PDB ID

Not Available

ChEBI ID

58312

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 6-phospho-beta-D-glucosyl-(1->4)-D-glucose (MMDBc0055610)

MOL for #<Metabolite:0x00007f5abc29b710>

3D MOL for #<Metabolite:0x00007f5abc29b710>

3D SDF for #<Metabolite:0x00007f5abc29b710>

3D-SDF for #<Metabolite:0x00007f5abc29b710>

PDB for #<Metabolite:0x00007f5abc29b710>

3D PDB for #<Metabolite:0x00007f5abc29b710>

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INCHI for #<Metabolite:0x00007f5abc29b710>

Structure for #<Metabolite:0x00007f5abc29b710>

3D Structure for #<Metabolite:0x00007f5abc29b710>