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CHEBI:191614 - Crispanone

ChEBI IDCHEBI:191614
ChEBI NameCrispanone
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H30O4
Net Charge0
Average Mass334.456
Monoisotopic Mass334.21441
SMILESC/C=C(/C)C(=O)O[C@@H]1C=C(C)CC[C@]2(O)[C@@H](C(C)C)CC(=O)[C@]12C
InChIInChI=1S/C20H30O4/c1-7-14(5)18(22)24-17-10-13(4)8-9-20(23)15(12(2)3)11-16(21)19(17,20)6/h7,10,12,15,17,23H,8-9,11H2,1-6H3/b14-7-/t15-,17-,19-,20+/m1/s1
InChIKeyIVSKJBHOJBAMEK-PLZRYLHISA-N
Species of MetaboliteComponentSourceComments
Ulmus parvifolia (ncbitaxon:63058)
bark (BTO:0001301) MetaboLights (MTBLS4572)
seed (BTO:0001226) MetaboLights (MTBLS4572)
ChEBI Ontology
Outgoing Relation(s)
Crispanone (CHEBI:191614) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name 
[(1R,3aR,4R,8aS)-8a-hydroxy-3a,6-dimethyl-3-oxo-1-propan-2-yl-2,4,7,8-tetrahydro-1H-azulen-4-yl] (Z)-2-methylbut-2-enoate
Manual XrefsDatabases
HMDB0035286HMDB
30777080ChemSpider