CHEBI:177406 - Bardoxolone methyl

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Bardoxolone methyl
ChEBI ID CHEBI:177406
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C32H43NO4
Net Charge 0
Average Mass 505.699
Monoisotopic Mass 505.31921
InChI InChI=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
InChIKey WPTTVJLTNAWYAO-KPOXMGGZSA-N
SMILES O=C1[C@]2([C@]([C@]3(C([C@@]4([C@@](CC3)(C(C(=O)C(=C4)C#N)(C)C)[H])C)=C1)C)(CC[C@@]5([C@]2(CC(CC5)(C)C)[H])C(OC)=O)C)[H]
Metabolite of Species Details
Sus scrofa (NCBI:txid9823) Found in sausage (ENVO:00002166). See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xrefs Databases
355161 ChemSpider
D09585 KEGG DRUG
DB05983 KEGG DRUG
LSM-45471 LINCS
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Registry Number Type Source
218600-53-4 CAS Registry Number ChemIDplus