EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:192352 - anisotanol B

ChEBI IDCHEBI:192352
ChEBI Nameanisotanol B
Stars
DefinitionA norsesquiterpenoid with formula C14H22O3. It is isolated from Anisodus tanguticus.
Last Modified7 June 2022
SubmitterAdnan
DownloadsMolfile
FormulaC14H22O3
Net Charge0
Average Mass238.327
Monoisotopic Mass238.15689
SMILES[H][C@]12C[C@@H](O)[C@H](O)[C@@H](C)[C@]13C[C@](O)(C(=C)C)C[C@]23[H]
InChIInChI=1S/C14H22O3/c1-7(2)13(17)5-10-9-4-11(15)12(16)8(3)14(9,10)6-13/h8-12,15-17H,1,4-6H2,2-3H3/t8-,9-,10-,11-,12-,13+,14-/m1/s1
InChIKeyWHNDWWLCEPISQJ-ULUKPVBVSA-N
Species of MetaboliteComponentSourceComments
Anisodus tanguticus (ncbitaxon:243964) - DOI (10.1002/cjoc.202100524)
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
anisotanol B (CHEBI:192352) has role plant metabolite (CHEBI:76924)
anisotanol B (CHEBI:192352) is a carbotricyclic compound (CHEBI:38032)
anisotanol B (CHEBI:192352) is a sesquiterpenoid (CHEBI:26658)
anisotanol B (CHEBI:192352) is a tertiary allylic alcohol (CHEBI:134397)
anisotanol B (CHEBI:192352) is a triol (CHEBI:27136)
IUPAC Name 
(2S,3aR,3bR,5R,6R,7S,7aR)-7-methyl-2-(prop-1-en-2-yl)octahydro-1H-cyclopenta[1,3]cyclopropa[1,2]benzene-2,5,6-triol