CHEBI:177450 - Bardoxolone

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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
ChEBI ID CHEBI:177450
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C31H41NO4
Net Charge 0
Average Mass 491.672
Monoisotopic Mass 491.30356
InChI InChI=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
InChIKey TXGZJQLMVSIZEI-UQMAOPSPSA-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(O)=O)C)[H]
Metabolite of Species Details
Sus scrofa (NCBI:txid9823) Found in sausage (ENVO:00002166). See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xrefs Databases
354529 ChemSpider
D09584 KEGG DRUG
DB12651 KEGG DRUG
View more database links
Registry Number Type Source
218600-44-3 CAS Registry Number ChemIDplus