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CHEBI:205408 - Brabetaicicene D

ChEBI IDCHEBI:205408
ChEBI NameBrabetaicicene D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H30O5
Net Charge0
Average Mass362.466
Monoisotopic Mass362.20932
SMILESC=C1C(=O)C(C(C)C)=C2C[C@H](O)[C@H](C)[C@@H]3CC[C@](O)(COC)/C3=C/[C@@]12O
InChIInChI=1S/C21H30O5/c1-11(2)18-15-8-17(22)12(3)14-6-7-20(24,10-26-5)16(14)9-21(15,25)13(4)19(18)23/h9,11-12,14,17,22,24-25H,4,6-8,10H2,1-3,5H3/b16-9+/t12-,14+,17+,20+,21-/m1/s1
InChIKeyWRNBXNJPKBYCIY-PIUVDJDPSA-N
Species of MetaboliteComponentSourceComments
Alternaria brassicicola (ncbitaxon:29001) - DOI (10.1016/s0031-9422(98)00732-8)
ChEBI Ontology
Outgoing Relation(s)
Brabetaicicene D (CHEBI:205408) is a diterpenoid (CHEBI:23849)
IUPAC Name 
(1E,3S,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-10-methyl-4-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one
Manual XrefsDatabases
78440217ChemSpider