Pestalic acid E (CHEBI:214910)

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CHEBI:214910 - Pestalic acid E

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ChEBI ID	CHEBI:214910
ChEBI Name	Pestalic acid E
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C19H24O6
Net Charge	0
Average Mass	348.395
Monoisotopic Mass	348.15729
SMILES	CCCCC/C=C/C1=C(CO)C(=O)[C@H]2O[C@@]2(C/C=C(\C)C(=O)O)C1=O
InChI	InChI=1S/C19H24O6/c1-3-4-5-6-7-8-13-14(11-20)15(21)17-19(25-17,16(13)22)10-9-12(2)18(23)24/h7-9,17,20H,3-6,10-11H2,1-2H3,(H,23,24)/b8-7+,12-9+/t17-,19+/m1/s1
InChIKey	UJNVMSXVUCFBMB-SLHMXGKOSA-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 E (CHEBI:214910) is a heterocyclic fatty acid (CHEBI:48847)

IUPAC Name
(E)-4-[(1R,6S)-3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid

Manual Xrefs	Databases
78442160	ChemSpider