Carneic acid I (CHEBI:224402)

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CHEBI:224402 - Carneic acid I

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ChEBI ID	CHEBI:224402
ChEBI Name	Carneic acid I
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C21H30O4
Net Charge	0
Average Mass	346.467
Monoisotopic Mass	346.21441
SMILES	CC(=CCO)[C@@H]1C(C)=C[C@@H]2CC[C@@H](O)[C@H](C)[C@H]2[C@@H]1/C=C/C=C/C(=O)O
InChI	InChI=1S/C21H30O4/c1-13(10-11-22)20-14(2)12-16-8-9-18(23)15(3)21(16)17(20)6-4-5-7-19(24)25/h4-7,10,12,15-18,20-23H,8-9,11H2,1-3H3,(H,24,25)/b6-4+,7-5+,13-10?/t15-,16-,17+,18+,20+,21+/m0/s1
InChIKey	HTHAYLBBJFVVFW-IUXUBPQJSA-N

Species of Metabolite	Component	Source	Comments
Phomopsis (ncbitaxon:34399)	-	PubMed (32686414)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Carneic acid I (CHEBI:224402) is a medium-chain fatty acid (CHEBI:59554)

IUPAC Name
(2E,4E)-5-[(1S,2S,4aR,7R,8R,8aR)-7-hydroxy-2-(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