Carneic acid A (CHEBI:210991)

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CHEBI:210991 - Carneic acid A

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ChEBI ID	CHEBI:210991
ChEBI Name	Carneic acid A
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C21H30O3
Net Charge	0
Average Mass	330.468
Monoisotopic Mass	330.21949
SMILES	C/C=C(\C)[C@H]1C(C)=C[C@@H]2[C@@H]([C@H]1/C=C/C=C/C(=O)O)[C@H](C)CC[C@H]2O
InChI	InChI=1S/C21H30O3/c1-5-13(2)20-15(4)12-17-18(22)11-10-14(3)21(17)16(20)8-6-7-9-19(23)24/h5-9,12,14,16-18,20-22H,10-11H2,1-4H3,(H,23,24)/b8-6+,9-7+,13-5+/t14-,16+,17+,18-,20+,21-/m1/s1
InChIKey	KNDPLJZJPQWOMQ-XLSWVBTGSA-N

Species of Metabolite	Component	Source	Comments
Hypoxylon carneum (ncbitaxon:326655)	-	PubMed (16933875)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Carneic acid A (CHEBI:210991) is a medium-chain fatty acid (CHEBI:59554)

IUPAC Name
(2E,4E)-5-[(1R,2S,4aS,5R,8R,8aR)-2-[(E)-but-2-en-2-yl]-5-hydroxy-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoic acid

Manual Xrefs	Databases
17241834	ChemSpider