ChemFOnt: Showing chemical card for 2-oxo-2-[2,4,5-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid (CFc000117550)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:40:13 UTC

Chemfont ID

CFc000117550

Molecule Identification

Common Name

2-oxo-2-[2,4,5-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid

Definition

2-oxo-2-[2,4,5-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-oxoacetic acid. It is generated by cyp2c9 enzyme via a hydroxylation-of-benzene-ortho-to-edg reaction. This hydroxylation-of-benzene-ortho-to-edg occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-oxo-2-[2,4,5-Trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetate	Generator

Chemical Formula

C₁₃H₁₄O₆

Average Molecular Weight

266.249

Monoisotopic Molecular Weight

266.079038171

IUPAC Name

2-oxo-2-[2,4,5-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid

Traditional Name

oxo[2,4,5-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C(O)C(=CC(O)=C1O)C(=O)C(O)=O

InChI Identifier

InChI=1S/C13H14O6/c1-6(2)3-4-7-10(15)8(12(17)13(18)19)5-9(14)11(7)16/h3,5,14-16H,4H2,1-2H3,(H,18,19)

InChI Key

VLMVCRNTRJRYMI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prenylated hydroquinones. These are quinones with a structure characterized by the hydroquinone ring substituted by an prenyl side-chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Prenylated hydroquinones

Alternative Parents

Substituents

Prenylbenzoquinol
Hydroxyquinol derivative
Aryl ketone
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alpha-keto acid
Monocyclic benzene moiety
Benzenoid
Keto acid
Alpha-hydroxy ketone
Vinylogous acid
Ketone
Polyol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0137141)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.6 g/L	ALOGPS
logP	2.2	ALOGPS
logP	2.96	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	2.44	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	68.44 m³·mol⁻¹	ChemAxon
Polarizability	26.25 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0137141

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-oxo-2-[2,4,5-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid (CFc000117550)

MOL for CFc000117550 (2-oxo-2-[2,4,5-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid)

3D MOL for CFc000117550 (2-oxo-2-[2,4,5-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid)

3D SDF for CFc000117550 (2-oxo-2-[2,4,5-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid)

3D-SDF for CFc000117550 (2-oxo-2-[2,4,5-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid)

PDB for CFc000117550 (2-oxo-2-[2,4,5-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid)

3D PDB for CFc000117550 (2-oxo-2-[2,4,5-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid)

SMILES for CFc000117550 (2-oxo-2-[2,4,5-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid)

INCHI for CFc000117550 (2-oxo-2-[2,4,5-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid)

Structure for CFc000117550 (2-oxo-2-[2,4,5-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid)

3D Structure for CFc000117550 (2-oxo-2-[2,4,5-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid)