caffeic acid quinone (CHEBI:133316)

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ChEBI Name	caffeic acid quinone

ChEBI ID	CHEBI:133316

Definition	An α,β-unsaturated monocarboxylic acid that is acrylic acid in which one of the olefinic hydrogens at position 3 has been replaced by a 3,4-dioxocyclohexa-1,5-dien-1-yl group.

Stars	This entity has been manually annotated by the ChEBI Team.

Secondary ChEBI IDs	CHEBI:80759

Supplier Information

Download	Molfile XML SDF

Formula

C9H6O4

Net Charge

Average Mass

178.142

Monoisotopic Mass

178.02661

InChI

InChI=1S/C9H6O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+

InChIKey

QPYQKHOKNCVKGE-DUXPYHPUSA-N

SMILES

O=C1C=C(C=CC1=O)/C=C/C(O)=O

Roles Classification
Chemical Role(s):	Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Bronsted base). (via oxoacid )

Biological Role(s):	plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.

ChEBI Ontology
Outgoing	caffeic acid quinone (CHEBI:133316) has functional parent acrylic acid (CHEBI:18308) caffeic acid quinone (CHEBI:133316) has role plant metabolite (CHEBI:76924) caffeic acid quinone (CHEBI:133316) is a α,β-unsaturated monocarboxylic acid (CHEBI:79020) caffeic acid quinone (CHEBI:133316) is a 1,2-benzoquinones (CHEBI:132123)

IUPAC Name

(2E)-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)prop-2-enoic acid

Synonyms	Sources
3-(2-propenoic acid)-o-benzoquinone	ChEBI
3-(3,4-dioxocyclohexa-1,5-dien-1-yl)acrylic acid	ChEBI
caffeic acid o-quinone	ChEBI
caffeoquinone	ChEBI

Registry Number	Type	Source
2718010	Reaxys Registry Number	Reaxys

Last Modified

17 February 2017