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CHEBI:190094 - 3-alpha-Hydroxydeoxygedinin

ChEBI IDCHEBI:190094
ChEBI Name3-alpha-Hydroxydeoxygedinin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H36O6
Net Charge0
Average Mass468.590
Monoisotopic Mass468.25119
SMILESCC(=O)O[C@@H]1CC2C(C)(C)[C@H](O)C=C[C@]2(C)C2CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)[C@@]21C
InChIInChI=1S/C28H36O6/c1-16(29)33-22-13-19-25(2,3)21(30)8-11-26(19,4)18-7-10-27(5)20(28(18,22)6)14-23(31)34-24(27)17-9-12-32-15-17/h8-9,11-12,14-15,18-19,21-22,24,30H,7,10,13H2,1-6H3/t18?,19?,21-,22-,24+,26-,27-,28-/m1/s1
InChIKeyYIEIZLQDUWWSED-ICXZMCDNSA-N
Species of MetaboliteComponentSourceComments
Brassica napus (ncbitaxon:3708) flower (BTO:0000469) MetaboLights (MTBLS3950)
ChEBI Ontology
Outgoing Relation(s)
3-alpha-Hydroxydeoxygedinin (CHEBI:190094) is a organic heterotricyclic compound (CHEBI:26979)
3-alpha-Hydroxydeoxygedinin (CHEBI:190094) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
[(1R,4bR,5R,8R,10aS,12aR)-1-(uran-3-yl)-8-hydroxy-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,10b,11,12-octahydronaphtho[2,1-]isochromen-5-yl] acetate
Manual XrefsDatabases
5140868ChemSpider