ChemFOnt: Showing chemical card for 2-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid (CFc000116317)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:38:20 UTC

Chemfont ID

CFc000116317

Molecule Identification

Common Name

2-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid

Definition

2-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propanoic acid. It is generated by unspecified-gutmicro enzyme via an alpha-oxidation-of-carbxoylic-acid reaction. This alpha-oxidation-of-carbxoylic-acid occurs in human gut microbiota.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Hydroxy-3-prenylmandelic acid	ChEBI
3-Dimethylallyl-4-hydroxymandelate	Kegg
4-Hydroxy-3-prenylmandelate	Generator
3-Dimethylallyl-4-hydroxymandelic acid	Generator
2-Hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetate	Generator

Chemical Formula

C₁₃H₁₆O₄

Average Molecular Weight

236.267

Monoisotopic Molecular Weight

236.104858995

IUPAC Name

2-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid

Traditional Name

hydroxy[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C13H16O4/c1-8(2)3-4-9-7-10(5-6-11(9)14)12(15)13(16)17/h3,5-7,12,14-15H,4H2,1-2H3,(H,16,17)

InChI Key

VBHJEUYYPUPECH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-2-unsubstituted benzenoids

Direct Parent

1-hydroxy-2-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-2-unsubstituted benzenoid
Alpha-hydroxy acid
Monocyclic benzene moiety
Hydroxy acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Organooxygen compound
Aromatic alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:31112 )

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0135908)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.76 g/L	ALOGPS
logP	2.14	ALOGPS
logP	2.32	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.74	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	64.93 m³·mol⁻¹	ChemAxon
Polarizability	24.95 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

HMDB0135908

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

391946

KEGG Compound ID

C12457

BioCyc ID

CPD-15502

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

443851

PDB ID

Not Available

ChEBI ID

31112

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid (CFc000116317)

MOL for CFc000116317 (2-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid)

3D MOL for CFc000116317 (2-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid)

3D SDF for CFc000116317 (2-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid)

3D-SDF for CFc000116317 (2-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid)

PDB for CFc000116317 (2-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid)

3D PDB for CFc000116317 (2-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid)

SMILES for CFc000116317 (2-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid)

INCHI for CFc000116317 (2-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid)

Structure for CFc000116317 (2-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid)

3D Structure for CFc000116317 (2-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid)