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CHEBI:177406 - Bardoxolone methyl

ChEBI IDCHEBI:177406
ChEBI NameBardoxolone methyl
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H43NO4
Net Charge0
Average Mass505.699
Monoisotopic Mass505.31921
SMILES[H][C@@]12CC(C)(C)CC[C@]1(C(=O)OC)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/C32H43NO4/c1-27(2)11-13-32(26(36)37-8)14-12-31(7)24(20(32)17-27)21(34)15-23-29(5)16-19(18-33)25(35)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3/t20-,22-,24-,29-,30+,31+,32-/m0/s1
InChIKeyWPTTVJLTNAWYAO-KPOXMGGZSA-N
Species of MetaboliteComponentSourceComments
Sus scrofa (ncbitaxon:9823) sausage (ENVO:00002166) MetaboLights (MTBLS2871)
ChEBI Ontology
Outgoing Relation(s)
Bardoxolone methyl (CHEBI:177406) is a cyclohexenones (CHEBI:48953)
IUPAC Name 
methyl (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-carboxylate
Manual XrefsDatabases
LSM-45471LINCS
DB05983DrugBank
D09585KEGG DRUG
355161ChemSpider
Registry NumbersSources
CAS:218600-53-4ChemIDplus