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CHEBI:185649 - 4-O-alpha-Cadinylangolensin

Default Structure
ChEBI IDCHEBI:185649
ChEBI Name4-O-alpha-Cadinylangolensin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H40O4
Net Charge0
Average Mass476.657
Monoisotopic Mass476.29266
SMILESCOc1ccc(C(C)C(=O)c2ccc(O[C@@]3(C)CCC(C(C)C)C4C=C(C)CCC43)cc2O)cc1
InChIInChI=1S/C31H40O4/c1-19(2)25-15-16-31(5,28-14-7-20(3)17-27(25)28)35-24-12-13-26(29(32)18-24)30(33)21(4)22-8-10-23(34-6)11-9-22/h8-13,17-19,21,25,27-28,32H,7,14-16H2,1-6H3/t21?,25?,27?,28?,31-/m0/s1
InChIKeyRVLYYCCWEKBFCF-KFEYKLBZSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
4-O-alpha-Cadinylangolensin (CHEBI:185649) is a ketone (CHEBI:17087)
IUPAC Name 
1-[4-[[(1S)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]oxy]-2-hydroxyphenyl]-2-(4-methoxyphenyl)propan-1-one
Manual XrefsDatabases
24846681ChemSpider
LMPK12160053LIPID MAPS