FComEx: 3,4-Dihydroxyphenylacetic acid (PC001157)

Record Information

Version

1.0

Creation date

2018-05-02 11:46:12 UTC

Update date

2018-05-04 14:26:51 UTC

FoodComEx ID

PC001157

FoodDB Record

Chemical Information

Name

3,4-Dihydroxyphenylacetic acid

Description

3,4-Dihydroxyphenylacetic acid (DOPAC) is a metabolite of the neurotransmitter dopamine. 3,4-Dihydroxyphenylacetic acid is found in many foods, some of which are alaska blueberry, cauliflower, ucuhuba, and fox grape.

CAS Number

102-32-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
(3,4-Dihydroxyphenyl)-acetic acid	HMDB
(3,4-Dihydroxyphenyl)acetate	biospider
(3,4-Dihydroxyphenyl)acetic acid	biospider
2-(3,4-DIHYDROXYPHENYL)acetate	Generator
2-(3,4-DIHYDROXYPHENYL)acetIC ACID	ChEBI
3,4-DHPOP	HMDB
3,4-Dihydroxy-benzene acetic acid	biospider
3,4-Dihydroxy-benzeneacetic acid	HMDB
3,4-Dihydroxy-phenylacetic acid	biospider
3,4-Dihydroxybenzene acetate	biospider
3,4-Dihydroxybenzene acetic acid	biospider
3,4-Dihydroxybenzeneacetate	HMDB
3,4-Dihydroxyphenyl acetate	biospider
3,4-Dihydroxyphenyl acetic acid	biospider
3,4-Dihydroxyphenylacetate	biospider
DHY	HMDB
Dihydroxyphenylacetate	HMDB
Dihydroxyphenylacetic acid	HMDB
DOPAC	db_source
Dopacetate	biospider
Dopacetic acid	db_source
HAA	HMDB
Homogentisic acid	HMDB
Homoprotocatechuate	biospider
Homoprotocatechuic acid	db_source

Chemical Formula

C8H8O4

IUPAC name

2-(3,4-dihydroxyphenyl)acetic acid

InChI Identifier

InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)

InChI Key

CFFZDZCDUFSOFZ-UHFFFAOYSA-N

Isomeric SMILES

OC(=O)CC1=CC(O)=C(O)C=C1

Average Molecular Weight

168.1467

Monoisotopic Molecular Weight

168.042258744

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.

Kingdom

Organic compounds

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

catechols (CHEBI:41941 )
dihydroxyphenylacetic acid (CHEBI:41941 )

Physico-Chemical Properties - Experimental

Property	Value	Reference
Experimental logP	0.98	SANGSTER (1994)
Experimental Water Solubility	Not Available
Melting Point	168

Foods of Origin

Food	Content Range	Average	Reference
Food			Reference

Production Data

Production Method

commercial

Production Method Reference

Not Available

Production Method Reference File

Not Available

Quantity Available

1 to 2 mg

Delivery Time

2 weeks

Storage Form

powder

Storage Conditions

RT

Stability

Not Available

Purity

unknown

Spectra

Spectral Data Upon Request

Not Available

Provider Information

Contact Name	Contact Institution	Contact Email
Augustin Scalbert	International Agency for Research on Cancer (IARC), Biomarkers Group, 150 cours Albert Thomas, Lyon, FR, 69372	scalberta@iarc.fr

Commercial Vendors

Toronto Research Chemicals