Carneic acid B (CHEBI:198735)

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CHEBI:198735 - Carneic acid B

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ChEBI ID	CHEBI:198735
ChEBI Name	Carneic acid B
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C21H30O4
Net Charge	0
Average Mass	346.467
Monoisotopic Mass	346.21441
SMILES	CC1=C[C@@H]2[C@@H]([C@@H](/C=C/C=C/C(=O)O)[C@H]1/C(C)=C/CO)[C@H](C)CC[C@H]2O
InChI	InChI=1S/C21H30O4/c1-13-8-9-18(23)17-12-15(3)20(14(2)10-11-22)16(21(13)17)6-4-5-7-19(24)25/h4-7,10,12-13,16-18,20-23H,8-9,11H2,1-3H3,(H,24,25)/b6-4+,7-5+,14-10+/t13-,16+,17+,18-,20+,21-/m1/s1
InChIKey	YGIXVFNOSSPFLR-RYAGCBDWSA-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 B (CHEBI:198735) is a medium-chain fatty acid (CHEBI:59554)

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

Manual Xrefs	Databases
17241835	ChemSpider