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CHEBI:201803 - Brabetaicicene G

ChEBI IDCHEBI:201803
ChEBI NameBrabetaicicene G
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H32O5
Net Charge0
Average Mass364.482
Monoisotopic Mass364.22497
SMILESCOC[C@@]1(O)CC[C@@H]2/C1=C\[C@]1(O)C(=C(C(C)C)C(=O)[C@H]1C)C[C@H](O)[C@@H]2C
InChIInChI=1S/C21H32O5/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/h9,11-14,17,22,24-25H,6-8,10H2,1-5H3/b16-9+/t12-,13-,14+,17+,20+,21-/m1/s1
InChIKeyCZLKIWRMFVENLG-MPVBQKGWSA-N
Species of MetaboliteComponentSourceComments
Alternaria brassicicola (ncbitaxon:29001) - PubMed (19223049)
ChEBI Ontology
Outgoing Relation(s)
Brabetaicicene G (CHEBI:201803) is a diterpenoid (CHEBI:23849)
IUPAC Name 
(1E,3R,4S,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one
Manual XrefsDatabases
78440113ChemSpider