(7S,11S,12S)-1'-methoxycystoketal (CHEBI:209928)

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CHEBI:209928 - (7S,11S,12S)-1'-methoxycystoketal

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ChEBI ID	CHEBI:209928
ChEBI Name	(7S,11S,12S)-1'-methoxycystoketal
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C29H40O4
Net Charge	0
Average Mass	452.635
Monoisotopic Mass	452.29266
SMILES	COc1cc(C)c(OC)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/C29H40O4/c1-20(10-11-22-18-23(30-7)17-21(2)25(22)31-8)16-24-19-27(5)12-9-13-28(27,6)29(32-24)15-14-26(3,4)33-29/h10,14-15,17-19H,9,11-13,16H2,1-8H3/b20-10+/t27-,28-,29-/m0/s1
InChIKey	ZTJOUHBWHRZEJJ-BSYUJLLRSA-N

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

ChEBI Ontology

Outgoing Relation(s)
	(7S,11S,12S)-1'-methoxycystoketal (CHEBI:209928) is a dimethoxybenzene (CHEBI:51681)

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

Manual Xrefs	Databases
10481394	ChemSpider