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CHEBI:177450 - Bardoxolone

ChEBI IDCHEBI:177450
ChEBI NameBardoxolone
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H41NO4
Net Charge0
Average Mass491.672
Monoisotopic Mass491.30356
SMILES[H][C@@]12CC(C)(C)CC[C@]1(C(=O)O)CC[C@]1(C)[C@]2([H])C(=O)C=C2[C@@]3(C)C=C(C#N)C(=O)C(C)(C)[C@]3([H])CC[C@]21C
InChIInChI=1S/C31H41NO4/c1-26(2)10-12-31(25(35)36)13-11-30(7)23(19(31)16-26)20(33)14-22-28(5)15-18(17-32)24(34)27(3,4)21(28)8-9-29(22,30)6/h14-15,19,21,23H,8-13,16H2,1-7H3,(H,35,36)/t19-,21-,23-,28-,29+,30+,31-/m0/s1
InChIKeyTXGZJQLMVSIZEI-UQMAOPSPSA-N
Species of MetaboliteComponentSourceComments
Sus scrofa (ncbitaxon:9823) sausage (ENVO:00002166) MetaboLights (MTBLS2871)
ChEBI Ontology
Outgoing Relation(s)
Bardoxolone (CHEBI:177450) is a cyclohexenones (CHEBI:48953)
IUPAC Name 
(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylic acid
Manual XrefsDatabases
DB12651DrugBank
D09584KEGG DRUG
354529ChemSpider
Registry NumbersSources
CAS:218600-44-3ChemIDplus