Fusarielin I (CHEBI:214329)

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CHEBI:214329 - Fusarielin I

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ChEBI ID	CHEBI:214329
ChEBI Name	Fusarielin I
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C22H32O4
Net Charge	0
Average Mass	360.494
Monoisotopic Mass	360.23006
SMILES	C/C=C(\C)[C@H]1[C@@H](/C=C/C=C(\C)C(=O)O)[C@@H]2CC[C@H](C)C[C@H]2C(=O)[C@@]1(C)O
InChI	InChI=1S/C22H32O4/c1-6-14(3)19-17(9-7-8-15(4)21(24)25)16-11-10-13(2)12-18(16)20(23)22(19,5)26/h6-9,13,16-19,26H,10-12H2,1-5H3,(H,24,25)/b9-7+,14-6+,15-8+/t13-,16-,17-,18+,19-,22-/m0/s1
InChIKey	GVNQXZBVWDAWQB-CJMDXQGYSA-N

Species of Metabolite	Component	Source	Comments
Penicilliumspecies (ncbitaxon:5081)	-	DOI (10.1016/j.tetlet.2015.07.072)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Fusarielin I (CHEBI:214329) is a medium-chain fatty acid (CHEBI:59554)

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

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40256498	ChemSpider