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CHEBI:191021 - Benzoic acid, 3-[(e)-[(3ar,4s,5s,6ar)-4-[(1e,3r)-3-cyclohexyl-3-hydroxy-1-propen-1-yl]hexahydro-5-hydroxy-2(1h)-pentalenylidene]methyl]-, rel-

ChEBI IDCHEBI:191021
ChEBI NameBenzoic acid, 3-[(e)-[(3ar,4s,5s,6ar)-4-[(1e,3r)-3-cyclohexyl-3-hydroxy-1-propen-1-yl]hexahydro-5-hydroxy-2(1h)-pentalenylidene]methyl]-, rel-
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H32O4
Net Charge0
Average Mass396.527
Monoisotopic Mass396.23006
SMILES[H][C@]12C/C(=C\c3cccc(C(=O)O)c3)C[C@@]1([H])[C@H](/C=C/[C@H](O)C1CCCCC1)[C@@H](O)C2
InChIInChI=1S/C25H32O4/c26-23(18-6-2-1-3-7-18)10-9-21-22-14-17(13-20(22)15-24(21)27)11-16-5-4-8-19(12-16)25(28)29/h4-5,8-12,18,20-24,26-27H,1-3,6-7,13-15H2,(H,28,29)/b10-9+,17-11+/t20-,21+,22-,23+,24+/m1/s1
InChIKeyOINUMRGCICIETD-LXLNTCLVSA-N
Species of MetaboliteComponentSourceComments
Rattus norvegicus (ncbitaxon:10116) INS-1 cell (BTO:0002135) MetaboLights (MTBLS3963)
ChEBI Ontology
Outgoing Relation(s)
Benzoic acid, 3-[(e)-[(3ar,4s,5s,6ar)-4-[(1e,3r)-3-cyclohexyl-3-hydroxy-1-propen-1-yl]hexahydro-5-hydroxy-2(1h)-pentalenylidene]methyl]-, rel- (CHEBI:191021) is a monoterpenoid (CHEBI:25409)
IUPAC Name 
3-[(E)-[(3aR,4S,5S,6aR)-4-[(E,3R)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]methyl]benzoic acid
Manual XrefsDatabases
4944253ChemSpider
Registry NumbersSources
CAS:89955-40-8ChemIDplus