ChemFOnt: Showing chemical card for Cornoside (CFc000282317)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:33 UTC

Chemfont ID

CFc000282317

Molecule Identification

Common Name

Cornoside

Definition

Cornoside is a member of the class of compounds known as O-glycosyl compounds. O-glycosyl compounds are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Cornoside is soluble (in water) and a very weakly acidic compound (based on its pKa). Cornoside can be found in olive, which makes cornoside a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₄H₂₀O₈

Average Molecular Weight

316.3038

Monoisotopic Molecular Weight

316.115817616

IUPAC Name

4-hydroxy-4-(2-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclohexa-2,5-dien-1-one

Traditional Name

4-hydroxy-4-(2-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclohexa-2,5-dien-1-one

CAS Registry Number

None

SMILES

OC[C@@H]1O[C@H](OCCC2(O)C=CC(=O)C=C2)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C14H20O8/c15-7-9-10(17)11(18)12(19)13(22-9)21-6-5-14(20)3-1-8(16)2-4-14/h1-4,9-13,15,17-20H,5-7H2/t9-,10-,11+,12-,13-/m0/s1

InChI Key

VTVARPTUBCBNJX-WJTVCTBASA-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

Hexose monosaccharide
O-glycosyl compound
Monosaccharide
Oxane
Tertiary alcohol
Ketone
Secondary alcohol
Cyclic ketone
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Hydrocarbon derivative
Organic oxide
Carbonyl group
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302801)

Food

Vegetable

Fruit vegetable

Olive (FooDB: FOOD00121)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	22.2 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-2.1	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	75.26 m³·mol⁻¹	ChemAxon
Polarizability	30.39 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

HMDB0302801

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB006306

KNApSAcK ID

Not Available

Chemspider ID

2341809

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3084796

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Cornoside (CFc000282317)

MOL for CFc000282317 (Cornoside)

3D MOL for CFc000282317 (Cornoside)

3D SDF for CFc000282317 (Cornoside)

3D-SDF for CFc000282317 (Cornoside)

PDB for CFc000282317 (Cornoside)

3D PDB for CFc000282317 (Cornoside)

SMILES for CFc000282317 (Cornoside)

INCHI for CFc000282317 (Cornoside)

Structure for CFc000282317 (Cornoside)

3D Structure for CFc000282317 (Cornoside)