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CHEBI:228947 - 13-Deacetylcanadensene_758363543

ChEBI IDCHEBI:228947
ChEBI Name13-Deacetylcanadensene_758363543
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H40O11
Net Charge0
Average Mass552.617
Monoisotopic Mass552.25706
SMILES[H][C@]12C[C@H](O)C(C)=C([C@@H](OC(C)=O)/C(OC(C)=O)=C(\C)[C@@H](OC(C)=O)C[C@H](O)/C(CO)=C/[C@@H]1OC(C)=O)C2(C)C
InChIInChI=1S/C28H40O11/c1-13-21(34)10-20-24(37-16(4)31)9-19(12-29)22(35)11-23(36-15(3)30)14(2)26(38-17(5)32)27(39-18(6)33)25(13)28(20,7)8/h9,20-24,27,29,34-35H,10-12H2,1-8H3/b19-9+,26-14-/t20-,21-,22-,23-,24-,27+/m0/s1
InChIKeyKSZOOYZKDSXGIR-CCFPQACYSA-N
Species of MetaboliteComponentSourceComments
Zea mays (ncbitaxon:4577) exometabolome MetaboLights (MTBLS8903)
ChEBI Ontology
Outgoing Relation(s)
13-Deacetylcanadensene_758363543 (CHEBI:228947) is a taxane diterpenoid (CHEBI:50367)
IUPAC Name 
[(2R,3Z,5S,7S,8E,10S,11R,13S)-2,3,10-triacetyloxy-7,13-dihydroxy-8-(hydroxymethyl)-4,14,15,15-tetramethyl-5-bicyclo[9.3.1]pentadeca-1(14),3,8-trienyl] acetate
Manual XrefsDatabases
4884587ChemSpider