Penitholabene (CHEBI:214101)

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CHEBI:214101 - Penitholabene

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ChEBI ID	CHEBI:214101
ChEBI Name	Penitholabene
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C19H26O5
Net Charge	0
Average Mass	334.412
Monoisotopic Mass	334.17802
SMILES	C=C1C[C@H](O)[C@H]2C(C)=C(O)C(=O)C[C@]2(C)[C@H]1CC/C(C)=C/C(=O)O
InChI	InChI=1S/C19H26O5/c1-10(7-16(22)23)5-6-13-11(2)8-14(20)17-12(3)18(24)15(21)9-19(13,17)4/h7,13-14,17,20,24H,2,5-6,8-9H2,1,3-4H3,(H,22,23)/b10-7+/t13-,14-,17+,19+/m0/s1
InChIKey	LNJOHJISIGCYCQ-LQDUYHBQSA-N

Species of Metabolite	Component	Source	Comments
Penicillium (ncbitaxon:5073)	-	PubMed (32712131)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Penitholabene (CHEBI:214101) is a medium-chain fatty acid (CHEBI:59554)

IUPAC Name
(E)-5-[(1S,4S,4aR,8aR)-4,6-dihydroxy-5,8a-dimethyl-2-methylidene-7-oxo-3,4,4a,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid

Manual Xrefs	Databases
98309199	ChemSpider