EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:167826 - Labdanolic acid

ChEBI IDCHEBI:167826
ChEBI NameLabdanolic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H36O3
Net Charge0
Average Mass324.505
Monoisotopic Mass324.26645
SMILES[H][C@@]12CC[C@@](C)(O)[C@H](CC[C@H](C)CC(=O)O)[C@@]1(C)CCCC2(C)C
InChIInChI=1S/C20H36O3/c1-14(13-17(21)22)7-8-16-19(4)11-6-10-18(2,3)15(19)9-12-20(16,5)23/h14-16,23H,6-13H2,1-5H3,(H,21,22)/t14-,15-,16+,19-,20+/m0/s1
InChIKeyKHCCSRVJJDOANA-RQOBALISSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood serum (BTO:0000133) MetaboLights (MTBLS2542)
ChEBI Ontology
Outgoing Relation(s)
Labdanolic acid (CHEBI:167826) is a diterpenoid (CHEBI:23849)
IUPAC Name 
(3S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
Manual XrefsDatabases
9361478ChemSpider