ChemFOnt: Showing chemical card for Angelicoidenol 2-O-beta-D-glucopyranoside (CFc000282617)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:35:08 UTC

Chemfont ID

CFc000282617

Molecule Identification

Common Name

Angelicoidenol 2-O-beta-D-glucopyranoside

Definition

Angelicoidenol 2-o-beta-d-glucopyranoside is a member of the class of compounds known as terpene glycosides. Terpene glycosides are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Angelicoidenol 2-o-beta-d-glucopyranoside is soluble (in water) and a very weakly acidic compound (based on its pKa). Angelicoidenol 2-o-beta-d-glucopyranoside can be found in ginger, which makes angelicoidenol 2-o-beta-d-glucopyranoside a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Angelicoidenol 2-O-b-D-glucopyranoside	Generator
Angelicoidenol 2-O-β-D-glucopyranoside	Generator

Chemical Formula

C₁₆H₂₈O₇

Average Molecular Weight

332.3893

Monoisotopic Molecular Weight

332.18350325

IUPAC Name

2-({5-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-({5-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

None

SMILES

CC1(C)C2CC(OC3OC(CO)C(O)C(O)C3O)C1(C)CC2O

InChI Identifier

InChI=1S/C16H28O7/c1-15(2)7-4-10(16(15,3)5-8(7)18)23-14-13(21)12(20)11(19)9(6-17)22-14/h7-14,17-21H,4-6H2,1-3H3

InChI Key

AOHQEWBMTRLCSX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Bornane monoterpenoid
Bicyclic monoterpenoid
Norbornane monoterpenoid
Monoterpenoid
Monosaccharide
Oxane
Cyclic alcohol
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0303101)

Food

Herb and spice

Spice

Ginger (FooDB: FOOD00206)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	26.8 g/L	ALOGPS
logP	-0.63	ALOGPS
logP	-1.1	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	119.61 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	79.32 m³·mol⁻¹	ChemAxon
Polarizability	34.96 Å³	ChemAxon
Number of Rings	3	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

HMDB0303101

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007775

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

23757177

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Angelicoidenol 2-O-beta-D-glucopyranoside (CFc000282617)

MOL for CFc000282617 (Angelicoidenol 2-O-beta-D-glucopyranoside)

3D MOL for CFc000282617 (Angelicoidenol 2-O-beta-D-glucopyranoside)

3D SDF for CFc000282617 (Angelicoidenol 2-O-beta-D-glucopyranoside)

3D-SDF for CFc000282617 (Angelicoidenol 2-O-beta-D-glucopyranoside)

PDB for CFc000282617 (Angelicoidenol 2-O-beta-D-glucopyranoside)

3D PDB for CFc000282617 (Angelicoidenol 2-O-beta-D-glucopyranoside)

SMILES for CFc000282617 (Angelicoidenol 2-O-beta-D-glucopyranoside)

INCHI for CFc000282617 (Angelicoidenol 2-O-beta-D-glucopyranoside)

Structure for CFc000282617 (Angelicoidenol 2-O-beta-D-glucopyranoside)

3D Structure for CFc000282617 (Angelicoidenol 2-O-beta-D-glucopyranoside)