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CHEBI:197787 - Brabetaicicene E

ChEBI IDCHEBI:197787
ChEBI NameBrabetaicicene E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC23H34O7
Net Charge0
Average Mass422.518
Monoisotopic Mass422.23045
SMILESCOC[C@@]1(O)CC[C@@H]2/C1=C\[C@]1(O)C(=C(C(C)C)C(=O)[C@]1(C)OC(C)=O)C[C@H](O)[C@@H]2C
InChIInChI=1S/C23H34O7/c1-12(2)19-16-9-18(25)13(3)15-7-8-22(27,11-29-6)17(15)10-23(16,28)21(5,20(19)26)30-14(4)24/h10,12-13,15,18,25,27-28H,7-9,11H2,1-6H3/b17-10+/t13-,15+,18+,21+,22+,23+/m1/s1
InChIKeyBXZRFNRVGCBGTM-ZXHYCMTBSA-N
Species of MetaboliteComponentSourceComments
Alternaria brassicicola (ncbitaxon:29001) - DOI (10.1016/s0031-9422(98)00732-8)
ChEBI Ontology
Outgoing Relation(s)
Brabetaicicene E (CHEBI:197787) is a diterpenoid (CHEBI:23849)
IUPAC Name 
[(1E,3S,4R,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-4,10-dimethyl-5-oxo-6-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl] acetate
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78439983ChemSpider