Isoamericanoic acid A (CHEBI:220586)

Main

ChEBI Ontology

Automatic Xrefs

Reactions

Pathways

Models

This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.

ChEBI Name	Isoamericanoic acid A

ChEBI ID	CHEBI:220586

Stars	This entity has been manually annotated by a third party.

Submitter	MetaboLights

Supplier Information

Download	Molfile XML SDF

Formula

C18H16O7

Net Charge

Average Mass

344.319

Monoisotopic Mass

344.08960

InChI

InChI=1S/C18H16O7/c19-9-16-18(11-3-4-12(20)13(21)8-11)25-15-7-10(2-6-17(22)23)1-5-14(15)24-16/h1-8,16,18-21H,9H2,(H,22,23)/b6-2+/t16-,18-/m1/s1

InChIKey

RVKSBQRLCFURSH-QFNLJVBBSA-N

SMILES

O=C(O)/C=C/C1=CC=2O[C@H](C3=CC(O)=C(O)C=C3)[C@@H](CO)OC2C=C1

Metabolite of Species	Details
Ophioceras dolichostomum (NCBI:txid367097)	See: PubMed

ChEBI Ontology
Outgoing	Isoamericanoic acid A (CHEBI:220586) is a benzodioxine (CHEBI:64096)

IUPAC Name

(E)-3-[(2R,3R)-3-(3,4-dihydroxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enoic acid