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CHEBI:223761 - Brabetaicicene A

ChEBI IDCHEBI:223761
ChEBI NameBrabetaicicene A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H32O4
Net Charge0
Average Mass348.483
Monoisotopic Mass348.23006
SMILESCOC[C@@]1(O)CC[C@@H]2/C1=C\[C@@]1(C)CC(=O)C(C(C)C)=C1C[C@H](O)[C@@H]2C
InChIInChI=1S/C21H32O4/c1-12(2)19-15-8-17(22)13(3)14-6-7-21(24,11-25-5)16(14)9-20(15,4)10-18(19)23/h9,12-14,17,22,24H,6-8,10-11H2,1-5H3/b16-9+/t13-,14+,17+,20+,21+/m1/s1
InChIKeyUFGRMUDXNJXKQF-BCAUTJFVSA-N
Species of MetaboliteComponentSourceComments
Alternaria brassicicola (ncbitaxon:29001) - DOI (10.1016/s0031-9422(98)00732-8)
ChEBI Ontology
Outgoing Relation(s)
Brabetaicicene A (CHEBI:223761) is a diterpenoid (CHEBI:23849)
IUPAC Name 
(1E,3R,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one
Manual XrefsDatabases
78440426ChemSpider