Penicyclone E (CHEBI:220641)

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CHEBI:220641 - Penicyclone E

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ChEBI ID	CHEBI:220641
ChEBI Name	Penicyclone E
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C14H18O5
Net Charge	0
Average Mass	266.293
Monoisotopic Mass	266.11542
SMILES	CC1=CC(=O)[C@]2(C/C=C(\C)CCC(=O)O)O[C@@H]2[C@@H]1O
InChI	InChI=1S/C14H18O5/c1-8(3-4-11(16)17)5-6-14-10(15)7-9(2)12(18)13(14)19-14/h5,7,12-13,18H,3-4,6H2,1-2H3,(H,16,17)/b8-5+/t12-,13-,14+/m1/s1
InChIKey	SFHMKUALUHIBHB-BIHARUESSA-N

Species of Metabolite	Component	Source	Comments
Penicilliumspecies F23-2 (ncbitaxon:543960)	-	PubMed (26540093)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Penicyclone E (CHEBI:220641) is a medium-chain fatty acid (CHEBI:59554)

IUPAC Name
(E)-6-[(1R,5R,6R)-5-hydroxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4-methylhex-4-enoic acid

Manual Xrefs	Databases
44210807	ChemSpider