Bardoxolone

Properties Image MNX_ID MNXM43321 reference chebi:177450 formula C31H41NO4 global charge 0 mol weight 491.672 InChIKey TXGZJQLMVSIZEI-UQMAOPSPSA-N 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 SMILES CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 MNX internals InChI (mnx) InChI=1/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 SMILES (mnx) [CH3:1][C:26]1([CH3:2])[CH2:10][CH2:12][C@:31]2([C:25](=[O:35])[OH:36])[CH2:13][CH2:11][C@:30]3([CH3:7])[C@@H:23]([C@@H:19]2[CH2:16]1)[C:20](=[O:33])[CH:14]=[C:22]1[C@@:28]2([CH3:5])[CH:15]=[C:18]([C:17]#[N:32])[C:24](=[O:34])[C:27]([CH3:3])([CH3:4])[C@@H:21]2[CH2:8][CH2:9][C@:29]13[CH3:6]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 0 in models (compartimentalized) 0