ChemFOnt: Showing chemical card for 6-O-Benzoyl-alpha-D-glucose (CFc000282555)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:35:01 UTC

Chemfont ID

CFc000282555

Molecule Identification

Common Name

6-O-Benzoyl-alpha-D-glucose

Definition

6-o-benzoyl-alpha-d-glucose is a member of the class of compounds known as benzoic acid esters. Benzoic acid esters are ester derivatives of benzoic acid. 6-o-benzoyl-alpha-d-glucose is soluble (in water) and a very weakly acidic compound (based on its pKa). 6-o-benzoyl-alpha-d-glucose can be found in american cranberry, which makes 6-o-benzoyl-alpha-d-glucose a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(3,4,5,6-Tetrahydroxyoxan-2-yl)methyl benzoic acid	Generator
6-O-Benzoyl-a-D-glucose	Generator
6-O-Benzoyl-α-D-glucose	Generator

Chemical Formula

C₁₃H₁₆O₇

Average Molecular Weight

284.264

Monoisotopic Molecular Weight

284.089602855

IUPAC Name

(3,4,5,6-tetrahydroxyoxan-2-yl)methyl benzoate

Traditional Name

vacciniin

CAS Registry Number

None

SMILES

OC1OC(COC(=O)C2=CC=CC=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C13H16O7/c14-9-8(20-13(18)11(16)10(9)15)6-19-12(17)7-4-2-1-3-5-7/h1-5,8-11,13-16,18H,6H2

InChI Key

MRDRXKCKIMVUHN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Benzoyl
Monosaccharide
Oxane
Carboxylic acid ester
Hemiacetal
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0303039)

Food

Fruit

Berry

American cranberry (FooDB: FOOD00192)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	22.6 g/L	ALOGPS
logP	-0.54	ALOGPS
logP	-0.44	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	11.3	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	65.75 m³·mol⁻¹	ChemAxon
Polarizability	27.51 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0303039

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007441

KNApSAcK ID

Not Available

Chemspider ID

26001051

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12444643

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6-O-Benzoyl-alpha-D-glucose (CFc000282555)

MOL for CFc000282555 (6-O-Benzoyl-alpha-D-glucose)

3D MOL for CFc000282555 (6-O-Benzoyl-alpha-D-glucose)

3D SDF for CFc000282555 (6-O-Benzoyl-alpha-D-glucose)

3D-SDF for CFc000282555 (6-O-Benzoyl-alpha-D-glucose)

PDB for CFc000282555 (6-O-Benzoyl-alpha-D-glucose)

3D PDB for CFc000282555 (6-O-Benzoyl-alpha-D-glucose)

SMILES for CFc000282555 (6-O-Benzoyl-alpha-D-glucose)

INCHI for CFc000282555 (6-O-Benzoyl-alpha-D-glucose)

Structure for CFc000282555 (6-O-Benzoyl-alpha-D-glucose)

3D Structure for CFc000282555 (6-O-Benzoyl-alpha-D-glucose)