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CHEBI:225416 - Brabetaicicene I

ChEBI IDCHEBI:225416
ChEBI NameBrabetaicicene I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H34O3
Net Charge0
Average Mass334.500
Monoisotopic Mass334.25079
SMILESCOC[C@@]1(O)CC[C@@H]2/C1=C\[C@@]1(C)CCC(C(C)C)=C1C[C@H](O)[C@@H]2C
InChIInChI=1S/C21H34O3/c1-13(2)15-6-8-20(4)11-18-16(7-9-21(18,23)12-24-5)14(3)19(22)10-17(15)20/h11,13-14,16,19,22-23H,6-10,12H2,1-5H3/b18-11+/t14-,16+,19+,20-,21+/m1/s1
InChIKeyPLJKAXMGXOUMBM-LAIHVRMUSA-N
Species of MetaboliteComponentSourceComments
Alternaria brassicicola (ncbitaxon:29001) - PubMed (19223049)
ChEBI Ontology
Outgoing Relation(s)
Brabetaicicene I (CHEBI:225416) is a diterpenoid (CHEBI:23849)
IUPAC Name 
(1R,2E,4R,7S,8R,9S)-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9-diol
Manual XrefsDatabases
78440312ChemSpider