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CHEBI:215678 - Brabetaicicene U

ChEBI IDCHEBI:215678
ChEBI NameBrabetaicicene U
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H32O4
Net Charge0
Average Mass348.483
Monoisotopic Mass348.23006
SMILESCOC[C@@]1(O)CC[C@@H]2C1=C[C@@]1(C)C(=O)CC(C(C)C)=C1C[C@H](O)[C@@H]2C
InChIInChI=1S/C21H32O4/c1-12(2)15-8-19(23)20(4)10-17-14(6-7-21(17,24)11-25-5)13(3)18(22)9-16(15)20/h10,12-14,18,22,24H,6-9,11H2,1-5H3/t13-,14+,18+,20-,21+/m1/s1
InChIKeyHNROECGNLPWQIA-PGSXPZPXSA-N
Species of MetaboliteComponentSourceComments
Alternaria brassicicola (ncbitaxon:29001) - PubMed (30398284)
ChEBI Ontology
Outgoing Relation(s)
Brabetaicicene U (CHEBI:215678) is a diterpenoid (CHEBI:23849)
IUPAC Name 
(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-4-one