ChemFOnt: Showing chemical card for 3-Hydroxy-3-(3-hydroxyphenyl)-propionic acid (CFc000337387)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:31:07 UTC

Chemfont ID

CFc000337387

Molecule Identification

Common Name

3-Hydroxy-3-(3-hydroxyphenyl)-propionic acid

Definition

A polyphenol metabolite detected in biological fluids [PhenolExplorer]

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(3-Hydroxyphenyl)hydracrylic acid	ChEBI
3'-Hydroxyphenylhydracrylic acid	ChEBI
3-(m-Hydroxyphenyl)hydracrylic acid	ChEBI
3-Hydroxyphenyl-hydracrylic acid	ChEBI
b-(m-Hydroxyphenyl)hydracrylic acid	ChEBI
beta-(m-Hydroxyphenyl)hydracrylic acid	ChEBI
HPHPA	ChEBI
(3-Hydroxyphenyl)hydracrylate	Generator
3'-Hydroxyphenylhydracrylate	Generator
3-(3-Hydroxyphenyl)-3-hydroxypropionate	Generator
3-(3-Hydroxyphenyl)hydracrylate	Generator
3-(m-Hydroxyphenyl)hydracrylate	Generator
3-Hydroxy-3-(3-hydroxyphenyl)propionate	Generator
3-Hydroxyphenyl-hydracrylate	Generator
b-(m-Hydroxyphenyl)hydracrylate	Generator
beta-(m-Hydroxyphenyl)hydracrylate	Generator
Β-(m-hydroxyphenyl)hydracrylate	Generator
Β-(m-hydroxyphenyl)hydracrylic acid	Generator
3-(3-Hydroxyphenyl)-3-hydroxypropanoate	Generator
HPHPA CPD	HMDB
beta-(Meta-hydroxyphenyl)hydracrylic acid	HMDB
MHPHA	HMDB
3-Hydroxy-3-(3'-hydroxyphenyl)propanoic acid	HMDB
3-Hydroxy-3-(3-hydroxyphenyl)propanoic acid	HMDB

Chemical Formula

C₉H₁₀O₄

Average Molecular Weight

182.1733

Monoisotopic Molecular Weight

182.057908808

IUPAC Name

3-hydroxy-3-(3-hydroxyphenyl)propanoic acid

Traditional Name

mhpha

CAS Registry Number

Not Available

SMILES

OC(CC(O)=O)C1=CC(O)=CC=C1

InChI Identifier

InChI=1S/C9H10O4/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8,10-11H,5H2,(H,12,13)

InChI Key

KHTAGVZHYUZYMF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Phenylpropanoic acids

Sub Class

Not Available

Direct Parent

Phenylpropanoic acids

Alternative Parents

Substituents

3-phenylpropanoic-acid
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Phenol
Monocyclic benzene moiety
Hydroxy acid
Benzenoid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenols (CHEBI:86369 )
dihydroxy monocarboxylic acid (CHEBI:86369 )

Functional Ontology

Not Available

Exogenous (FooDB: )

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	6.31 g/L	ALOGPS
logP	0.68	ALOGPS
logP	0.68	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	3.94	ChemAxon
pKa (Strongest Basic)	-3.2	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	3	ChemAxon
Refractivity	45.31 m³·mol⁻¹	ChemAxon
Polarizability	17.31 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

HMDB0002643

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023037

KNApSAcK ID

Not Available

Chemspider ID

93013

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6729

PubChem Compound

102959

PDB ID

Not Available

ChEBI ID

86369

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-Hydroxy-3-(3-hydroxyphenyl)-propionic acid (CFc000337387)

MOL for CFc000337387 (3-Hydroxy-3-(3-hydroxyphenyl)-propionic acid)

3D MOL for CFc000337387 (3-Hydroxy-3-(3-hydroxyphenyl)-propionic acid)

3D SDF for CFc000337387 (3-Hydroxy-3-(3-hydroxyphenyl)-propionic acid)

3D-SDF for CFc000337387 (3-Hydroxy-3-(3-hydroxyphenyl)-propionic acid)

PDB for CFc000337387 (3-Hydroxy-3-(3-hydroxyphenyl)-propionic acid)

3D PDB for CFc000337387 (3-Hydroxy-3-(3-hydroxyphenyl)-propionic acid)

SMILES for CFc000337387 (3-Hydroxy-3-(3-hydroxyphenyl)-propionic acid)

INCHI for CFc000337387 (3-Hydroxy-3-(3-hydroxyphenyl)-propionic acid)

Structure for CFc000337387 (3-Hydroxy-3-(3-hydroxyphenyl)-propionic acid)

3D Structure for CFc000337387 (3-Hydroxy-3-(3-hydroxyphenyl)-propionic acid)