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CHEBI:168811 - Bakkenolide D

ChEBI IDCHEBI:168811
ChEBI NameBakkenolide D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H28O6S
Net Charge0
Average Mass408.516
Monoisotopic Mass408.16066
SMILESC=C1COC(=O)C12CC1(C)C(C)CCC(OC(=O)/C=C/SC)C1C2OC(C)=O
InChIInChI=1S/C21H28O6S/c1-12-6-7-15(27-16(23)8-9-28-5)17-18(26-14(3)22)21(11-20(12,17)4)13(2)10-25-19(21)24/h8-9,12,15,17-18H,2,6-7,10-11H2,1,3-5H3/b9-8+
InChIKeyLWHLMCCRIWZBQO-CMDGGOBGSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
Bakkenolide D (CHEBI:168811) is a terpene lactone (CHEBI:37668)
IUPAC Name 
(3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl) (E)-3-methylsulanylprop-2-enoate
Manual XrefsDatabases
HMDB0034998HMDB
35013813ChemSpider