(7S,11S,12S)-cystoketal (CHEBI:224163)

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CHEBI:224163 - (7S,11S,12S)-cystoketal

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ChEBI ID	CHEBI:224163
ChEBI Name	(7S,11S,12S)-cystoketal
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C28H38O4
Net Charge	0
Average Mass	438.608
Monoisotopic Mass	438.27701
SMILES	COc1cc(C)c(O)c(C/C=C(\C)CC2=C[C@]3(C)CCC[C@]3(C)[C@@]3(C=CC(C)(C)O3)O2)c1
InChI	InChI=1S/C28H38O4/c1-19(9-10-21-17-22(30-7)16-20(2)24(21)29)15-23-18-26(5)11-8-12-27(26,6)28(31-23)14-13-25(3,4)32-28/h9,13-14,16-18,29H,8,10-12,15H2,1-7H3/b19-9+/t26-,27-,28-/m0/s1
InChIKey	QLZXRBQCYQJZLU-GAWWNQCXSA-N

Species of Metabolite	Component	Source	Comments
Cystophora (ncbitaxon:39181)	-	PubMed (16678228)

ChEBI Ontology

Outgoing Relation(s)
	(7S,11S,12S)-cystoketal (CHEBI:224163) is a methoxybenzenes (CHEBI:51683)
	(7S,11S,12S)-cystoketal (CHEBI:224163) is a phenols (CHEBI:33853)

IUPAC Name
2-[(E)-4-[(1R,4aS,7aS)-4a,5',5',7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,2'-uran]-3-yl]-3-methylbut-2-enyl]-4-methoxy-6-methylphenol

Manual Xrefs	Databases
10481391	ChemSpider