hydratropic acid (CHEBI:48526)

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ChEBI Name	hydratropic acid

ChEBI ID	CHEBI:48526

Definition	A 2-arylpropionic acid carrying a phenyl group at position 2. It is a metabolite of α-methylstyrene (AMS), a volatile hydrocarbon.

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

Supplier Information

Download	Molfile XML SDF

Formula

C9H10O2

Net Charge

Average Mass

150.17450

Monoisotopic Mass

150.06808

InChI

InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)

InChIKey

YPGCWEMNNLXISK-UHFFFAOYSA-N

SMILES

CC(C(O)=O)c1ccccc1

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):	human xenobiotic metabolite Any human metabolite produced by metabolism of a xenobiotic compound in humans.

ChEBI Ontology
Outgoing	hydratropic acid (CHEBI:48526) has functional parent phenylacetic acid (CHEBI:30745) hydratropic acid (CHEBI:48526) has role human xenobiotic metabolite (CHEBI:76967) hydratropic acid (CHEBI:48526) is a 2-arylpropionic acid (CHEBI:16333)

Incoming	2-(3-hydroxyphenyl)propionic acid (CHEBI:131432) has functional parent hydratropic acid (CHEBI:48526) tropic acid (CHEBI:30765) has functional parent hydratropic acid (CHEBI:48526) ximoprofen (CHEBI:48521) has functional parent hydratropic acid (CHEBI:48526) (R)-hydratropic acid (CHEBI:43035) is a hydratropic acid (CHEBI:48526) (S)-hydratropic acid (CHEBI:48527) is a hydratropic acid (CHEBI:48526)

IUPAC Name

2-phenylpropanoic acid

Last Modified

14 November 2016