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CHEBI:191710 - Rotundone

ChEBI IDCHEBI:191710
ChEBI NameRotundone
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC15H22O
Net Charge0
Average Mass218.340
Monoisotopic Mass218.16707
SMILESC=C(C)[C@@H]1CC[C@H](C)C2=C(C1)[C@@H](C)CC2=O
InChIInChI=1S/C15H22O/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)16/h10-12H,1,5-8H2,2-4H3/t10-,11-,12+/m0/s1
InChIKeyNUWMTBMCSQWPDG-SDDRHHMPSA-N
Species of MetaboliteComponentSourceComments
Ulmus parvifolia (ncbitaxon:63058)
seed (BTO:0001226) MetaboLights (MTBLS4572)
bark (BTO:0001301) MetaboLights (MTBLS4572)
ChEBI Ontology
Outgoing Relation(s)
Rotundone (CHEBI:191710) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name 
(3S,5R,8S)-3,8-dimethyl-5-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one
Manual XrefsDatabases
4478902ChemSpider
Registry NumbersSources
CAS:18374-76-0ChemIDplus