Geumsanol E (CHEBI:199287)

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CHEBI:199287 - Geumsanol E

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ChEBI ID	CHEBI:199287
ChEBI Name	Geumsanol E
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C21H28O5
Net Charge	0
Average Mass	360.450
Monoisotopic Mass	360.19367
SMILES	CCC(C)/C=C(C)/C=C/C1=CC2=CC(=O)[C@@](C)(O)[C@@H](OC(C)=O)[C@@H]2CO1
InChI	InChI=1S/C21H28O5/c1-6-13(2)9-14(3)7-8-17-10-16-11-19(23)21(5,24)20(26-15(4)22)18(16)12-25-17/h7-11,13,18,20,24H,6,12H2,1-5H3/b8-7+,14-9+/t13?,18-,20+,21-/m1/s1
InChIKey	AYCHHMYWQIVWMV-QGNSVSMPSA-N

Species of Metabolite	Component	Source	Comments
Penicillium (ncbitaxon:5073)	-	PubMed (26712614)

ChEBI Ontology

Outgoing Relation(s)
	Geumsanol E (CHEBI:199287) is a cyclohexenones (CHEBI:48953)

IUPAC Name
[(7S,8S,8aS)-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate

Manual Xrefs	Databases
78442223	ChemSpider