Phomopsidin (CHEBI:203987)

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CHEBI:203987 - Phomopsidin

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ChEBI ID	CHEBI:203987
ChEBI Name	Phomopsidin
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-/m0/s1
InChIKey	KNDPLJZJPQWOMQ-FDTXVGEPSA-N

Species of Metabolite	Component	Source	Comments
Phomopsisspecies (ncbitaxon:1715245)	-	DOI (10.1016/s0040-4020(02)01566-1)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Phomopsidin (CHEBI:203987) is a medium-chain fatty acid (CHEBI:59554)

IUPAC Name
(2E,4E)-5-[(1S,2R,4aS,5S,8S,8aS)-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
8557434	ChemSpider