ChemFOnt: Showing chemical card for 6-O-beta-D-Galactopyranosyl-D-galactose (CFc000336436)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:29:34 UTC

Chemfont ID

CFc000336436

Molecule Identification

Common Name

6-O-beta-D-Galactopyranosyl-D-galactose

Definition

Isolated from partial acid hydrolysates of the gums of Spondias cytherea (ambarella), Opuntia ficus-indica (Indian fig) and Prunus persica. 6-O-beta-D-Galactopyranosyl-D-galactose is found in fruits.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Amino-4-deoxy-L-arabinose	HMDB
6-O-beta-D-Galactopyranosyl-D-glucose	HMDB
Allolactose (6ci)	HMDB
beta-D-Galactopyranosyl(1-6)-D-glucose	HMDB
D-Glucose, 6-O-beta-D-galactopyranosyl	HMDB
D-Glucose, 6-O-beta-D-galactopyranosyl- (7ci,9ci)	HMDB
L-Ara4n	HMDB
6-O-b-D-Galactopyranosyl-D-galactose	HMDB
6-O-Β-D-galactopyranosyl-D-galactose	HMDB
Allolactose	MeSH

Chemical Formula

C₁₂H₂₂O₁₁

Average Molecular Weight

342.2965

Monoisotopic Molecular Weight

342.116211546

IUPAC Name

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

Traditional Name

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

CAS Registry Number

28447-39-4

SMILES

OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11+,12-/m1/s1

InChI Key

DLRVVLDZNNYCBX-OBXYLZGFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Disaccharide
Oxane
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Ingestion (HMDB: HMDB38489)

Source

Exogenous

Exogenous (HMDB: HMDB38489)

Food

Food (HMDB: HMDB38489)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB38489)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB38489)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	511 g/L	ALOGPS
logP	-3	ALOGPS
logP	-4.7	ChemAxon
logS	0.17	ALOGPS
pKa (Strongest Acidic)	11.25	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	189.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	68.34 m³·mol⁻¹	ChemAxon
Polarizability	31.2 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

External Links

HMDB ID

HMDB0038489

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018317

KNApSAcK ID

Not Available

Chemspider ID

30777260

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Allolactose

METLIN ID

Not Available

PubChem Compound

67375559

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6-O-beta-D-Galactopyranosyl-D-galactose (CFc000336436)

MOL for CFc000336436 (6-O-beta-D-Galactopyranosyl-D-galactose)

3D MOL for CFc000336436 (6-O-beta-D-Galactopyranosyl-D-galactose)

3D SDF for CFc000336436 (6-O-beta-D-Galactopyranosyl-D-galactose)

3D-SDF for CFc000336436 (6-O-beta-D-Galactopyranosyl-D-galactose)

PDB for CFc000336436 (6-O-beta-D-Galactopyranosyl-D-galactose)

3D PDB for CFc000336436 (6-O-beta-D-Galactopyranosyl-D-galactose)

SMILES for CFc000336436 (6-O-beta-D-Galactopyranosyl-D-galactose)

INCHI for CFc000336436 (6-O-beta-D-Galactopyranosyl-D-galactose)

Structure for CFc000336436 (6-O-beta-D-Galactopyranosyl-D-galactose)

3D Structure for CFc000336436 (6-O-beta-D-Galactopyranosyl-D-galactose)