Pestalic acid C (CHEBI:214897)

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CHEBI:214897 - Pestalic acid C

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ChEBI ID	CHEBI:214897
ChEBI Name	Pestalic acid C
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C18H26O6
Net Charge	0
Average Mass	338.400
Monoisotopic Mass	338.17294
SMILES	CCCCC/C=C/C1=CC(=O)[C@H](O)[C@@](O)(C/C=C(\C)C(=O)O)[C@@H]1O
InChI	InChI=1S/C18H26O6/c1-3-4-5-6-7-8-13-11-14(19)16(21)18(24,15(13)20)10-9-12(2)17(22)23/h7-9,11,15-16,20-21,24H,3-6,10H2,1-2H3,(H,22,23)/b8-7+,12-9+/t15-,16+,18-/m1/s1
InChIKey	KUKDHFMUSAZTFT-VUJWGYGCSA-N

Species of Metabolite	Component	Source	Comments
Pestalotiopsis (ncbitaxon:37840)	-	PubMed (28463686)

Roles Classification

Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base).

ChEBI Ontology

Outgoing Relation(s)
	Pestalic acid C (CHEBI:214897) is a hydroxy fatty acid (CHEBI:24654)

IUPAC Name
(E)-4-[(1R,2R,6R)-3-[(E)-hept-1-enyl]-1,2,6-trihydroxy-5-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid

Manual Xrefs	Databases
78442158	ChemSpider