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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name (7S,11S,12S)-cystoketal
ChEBI ID CHEBI:224163
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H38O4
Net Charge 0
Average Mass 438.608
Monoisotopic Mass 438.27701
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
SMILES O1C(=C[C@@]2(CCC[C@@]2([C@]13OC(C)(C)C=C3)C)C)C/C(=C/CC4=C(O)C(=CC(=C4)OC)C)/C
Metabolite of Species Details
Cystophora (NCBI:txid39181) See: PubMed
ChEBI Ontology
Outgoing (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 Xref Database
10481391 ChemSpider
View more database links