MiMeDB: Showing metabocard for D-Gal alpha 1->6D-Gal alpha 1->6D-Glucose (MMDBc0030056)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:52:17 UTC

Update Date

2022-08-31 17:39:19 UTC

Metabolite ID

MMDBc0030056

Metabolite Identification

Common Name

D-Gal alpha 1->6D-Gal alpha 1->6D-Glucose

Description

D-gal alpha 1->6d-gal alpha 1->6d-glucose belongs to the class of Fatty Acyl Glycosides. These are compounds containing fatty acid chain linked to a carbohydrate moiety through an ester bond. (inferred from compound structure)

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 08131209292D          

 48 49  0  0  0  0            999 V2000
    0.3020    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    5.1414    0.0000 C   0  0  0  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
    5.2520    4.4270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    6.5704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7770    4.4270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6645    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7770    7.2849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2520    2.9980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520    7.2849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270    2.9980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395    6.5704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520    4.4270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520    5.8559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    5.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    7.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    2.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    7.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    2.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    5.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0272    4.7091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3327    7.3829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    5.1414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    4.4270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2965    4.2428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5522    7.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    2.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    7.9993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    2.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    7.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    5.8559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  6  0  0  0
  7  3  1  1  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19  1  1  0  0  0  0
 20  2  1  0  0  0  0
 21  3  1  0  0  0  0
 22  4  2  0  0  0  0
  5 23  1  6  0  0  0
  9 24  1  1  0  0  0
 10 25  1  6  0  0  0
 11 26  1  1  0  0  0
 12 27  1  6  0  0  0
 13 28  1  1  0  0  0
 14 29  1  1  0  0  0
 15 30  1  6  0  0  0
 31  6  1  0  0  0  0
 31 17  1  0  0  0  0
 32  7  1  0  0  0  0
 32 18  1  0  0  0  0
  8 33  1  1  0  0  0
 17 33  1  1  0  0  0
 16 34  1  1  0  0  0
 18 34  1  6  0  0  0
  5 35  1  6  0  0  0
  6 36  1  1  0  0  0
  7 37  1  6  0  0  0
  8 38  1  1  0  0  0
  9 39  1  1  0  0  0
 10 40  1  1  0  0  0
 11 41  1  6  0  0  0
 12 42  1  1  0  0  0
 13 43  1  6  0  0  0
 14 44  1  6  0  0  0
 15 45  1  1  0  0  0
 16 46  1  1  0  0  0
 17 47  1  6  0  0  0
 18 48  1  1  0  0  0
M  END


  Mrv0541 08131209292D          

 48 49  0  0  0  0            999 V2000
    0.3020    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    5.1414    0.0000 C   0  0  0  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
    5.2520    4.4270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    6.5704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7770    4.4270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6645    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7770    7.2849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2520    2.9980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520    7.2849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270    2.9980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395    6.5704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520    4.4270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520    5.8559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    5.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    7.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    2.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    7.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    2.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    5.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0272    4.7091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3327    7.3829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    5.1414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    4.4270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2965    4.2428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5522    7.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    2.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    7.9993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    2.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    7.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    5.8559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  6  0  0  0
  7  3  1  1  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19  1  1  0  0  0  0
 20  2  1  0  0  0  0
 21  3  1  0  0  0  0
 22  4  2  0  0  0  0
  5 23  1  6  0  0  0
  9 24  1  1  0  0  0
 10 25  1  6  0  0  0
 11 26  1  1  0  0  0
 12 27  1  6  0  0  0
 13 28  1  1  0  0  0
 14 29  1  1  0  0  0
 15 30  1  6  0  0  0
 31  6  1  0  0  0  0
 31 17  1  0  0  0  0
 32  7  1  0  0  0  0
 32 18  1  0  0  0  0
  8 33  1  1  0  0  0
 17 33  1  1  0  0  0
 16 34  1  1  0  0  0
 18 34  1  6  0  0  0
  5 35  1  6  0  0  0
  6 36  1  1  0  0  0
  7 37  1  6  0  0  0
  8 38  1  1  0  0  0
  9 39  1  1  0  0  0
 10 40  1  1  0  0  0
 11 41  1  6  0  0  0
 12 42  1  1  0  0  0
 13 43  1  6  0  0  0
 14 44  1  6  0  0  0
 15 45  1  1  0  0  0
 16 46  1  1  0  0  0
 17 47  1  6  0  0  0
 18 48  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030056

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O16/c19-1-5(23)9(24)16(34-18-15(30)13(28)11(26)7(3-21)32-18)8(4-22)33-17-14(29)12(27)10(25)6(2-20)31-17/h4-21,23-30H,1-3H2/t5-,6-,7-,8+,9-,10+,11+,12+,13+,14-,15-,16-,17-,18-/m1/s1

> <INCHI_KEY>
OXEVOBRQLSFMMV-UJCVHXCLSA-N

> <FORMULA>
C18H32O16

> <MOLECULAR_WEIGHT>
504.4371

> <EXACT_MASS>
504.169034976

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
45.8821937536936

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.82

> <JCHEM_LOGP>
-7.110031854333333

> <ALOGPS_LOGS>
-0.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.133880820618351

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.663332203429162

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377577846041

> <JCHEM_POLAR_SURFACE_AREA>
276.52

> <JCHEM_REFRACTIVITY>
102.17219999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.11e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-AUG-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   35  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    5   19                                                       
CONECT    2    6   20                                                       
CONECT    3    7   21                                                       
CONECT    4    8   22                                                       
CONECT    5    1    9   23   35                                             
CONECT    6    2   10   31   36                                             
CONECT    7    3   11   32   37                                             
CONECT    8    4   16   33   38                                             
CONECT    9    5   16   24   39                                             
CONECT   10    6   12   25   40                                             
CONECT   11    7   13   26   41                                             
CONECT   12   10   14   27   42                                             
CONECT   13   11   15   28   43                                             
CONECT   14   12   17   29   44                                             
CONECT   15   13   18   30   45                                             
CONECT   16    8    9   34   46                                             
CONECT   17   14   31   33   47                                             
CONECT   18   15   32   34   48                                             
CONECT   19    1                                                            
CONECT   20    2                                                            
CONECT   21    3                                                            
CONECT   22    4                                                            
CONECT   23    5                                                            
CONECT   24    9                                                            
CONECT   25   10                                                            
CONECT   26   11                                                            
CONECT   27   12                                                            
CONECT   28   13                                                            
CONECT   29   14                                                            
CONECT   30   15                                                            
CONECT   31    6   17                                                       
CONECT   32    7   18                                                       
CONECT   33    8   17                                                       
CONECT   34   16   18                                                       
CONECT   35    5                                                            
CONECT   36    6                                                            
CONECT   37    7                                                            
CONECT   38    8                                                            
CONECT   39    9                                                            
CONECT   40   10                                                            
CONECT   41   11                                                            
CONECT   42   12                                                            
CONECT   43   13                                                            
CONECT   44   14                                                            
CONECT   45   15                                                            
CONECT   46   16                                                            
CONECT   47   17                                                            
CONECT   48   18                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   98    0
END

Synonyms

Value	Source
D-Gal a 1->6d-gal a 1->6d-glucose	Generator
D-Gal α 1->6d-gal α 1->6d-glucose	Generator

Molecular Formula

C₁₈H₃₂O₁₆

Average Mass

504.4371

Monoisotopic Mass

504.169034976

IUPAC Name

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

Traditional Name

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

CAS Registry Number

13382-86-0

SMILES

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

InChI Identifier

InChI=1S/C18H32O16/c19-1-5(23)9(24)16(34-18-15(30)13(28)11(26)7(3-21)32-18)8(4-22)33-17-14(29)12(27)10(25)6(2-20)31-17/h4-21,23-30H,1-3H2/t5-,6-,7-,8+,9-,10+,11+,12+,13+,14-,15-,16-,17-,18-/m1/s1

InChI Key

OXEVOBRQLSFMMV-UJCVHXCLSA-N

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
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty alcohol
Oxane
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Aldehyde
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	311 g/L	ALOGPS
logP	-2.8	ALOGPS
logP	-7.1	ChemAxon
logS	-0.21	ALOGPS
pKa (Strongest Acidic)	11.66	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	276.52 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	102.17 m³·mol⁻¹	ChemAxon
Polarizability	45.88 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	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_419) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0309310000-ca05d606a427e6709b29	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-4819000000-22d364ef134c81cc4601	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01t9-4932000000-f1fcf31ea591e305c7fd	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0076-7286920000-99309613c08748b5b3ea	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-020c-9868500000-5e613e48ba9332d4e956	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-5931000000-0a3f1377994aadafdf04	2015-09-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	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
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

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

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3082035

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Kanehisa M, Goto S, Sato Y, Furumichi M, Tanabe M: KEGG for integration and interpretation of large-scale molecular data sets. Nucleic Acids Res. 2012 Jan;40(Database issue):D109-14. doi: 10.1093/nar/gkr988. Epub 2011 Nov 10. [PubMed:22080510 ]

Showing metabocard for D-Gal alpha 1->6D-Gal alpha 1->6D-Glucose (MMDBc0030056)

MOL for #<Metabolite:0x00007fecec206800>

3D MOL for #<Metabolite:0x00007fecec206800>

3D SDF for #<Metabolite:0x00007fecec206800>

3D-SDF for #<Metabolite:0x00007fecec206800>

PDB for #<Metabolite:0x00007fecec206800>

3D PDB for #<Metabolite:0x00007fecec206800>

SMILES for #<Metabolite:0x00007fecec206800>

INCHI for #<Metabolite:0x00007fecec206800>

Structure for #<Metabolite:0x00007fecec206800>

3D Structure for #<Metabolite:0x00007fecec206800>