EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:144385 - 3β-hydroxyatractylon

ChEBI IDCHEBI:144385
ChEBI Name3β-hydroxyatractylon
Stars
ASCII Name3beta-hydroxyatractylon
DefinitionAn organic heterotricyclic compound that is (4aR,8aR)-8a-methyl-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan substituted by a methyl group, methylidene group and a hydroxy group at positions 3, 5 and 6S, respectively. It is a sesquiterpenoid isolated from the plant, Atractylodes lancea.
Last Modified7 August 2019
Submittermwilliams
DownloadsMolfile
FormulaC15H20O2
Net Charge0
Average Mass232.323
Monoisotopic Mass232.14633
SMILES[H][C@@]12Cc3c(C)coc3C[C@@]1(C)CC[C@H](O)C2=C
InChIInChI=1S/C15H20O2/c1-9-8-17-14-7-15(3)5-4-13(16)10(2)12(15)6-11(9)14/h8,12-13,16H,2,4-7H2,1,3H3/t12-,13-,15+/m0/s1
InChIKeyHNLZDVOBUHDCLO-KCQAQPDRSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) liver (BTO:0000759) MetaboLights (MTBLS586) Strain: BALB/c [EFO:0000602]
Atractylodes lancea (ncbitaxon:41486) rhizome (BTO:0001181) PubMed (988162)
Roles Classification
Biological Roles:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
mouse metabolite  Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
ChEBI Ontology
Outgoing Relation(s)
3β-hydroxyatractylon (CHEBI:144385) has role mouse metabolite (CHEBI:75771)
3β-hydroxyatractylon (CHEBI:144385) has role plant metabolite (CHEBI:76924)
3β-hydroxyatractylon (CHEBI:144385) is a organic heterotricyclic compound (CHEBI:26979)
3β-hydroxyatractylon (CHEBI:144385) is a organic hydroxy compound (CHEBI:33822)
3β-hydroxyatractylon (CHEBI:144385) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name 
(4aR,6S,8aR)-3,8a-dimethyl-5-methylidene-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan-6-ol
Synonym  Source
(4aR,6S,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-olChEBI
Manual XrefsDatabases
C17884KEGG COMPOUND
Citations