21-Hydroxy-5beta-pregnane-3,11,20-trione

Properties Image MNX_ID MNXM3825 reference chebi:1298 formula C21H30O4 global charge 0 mol weight 346.467 InChIKey ZDUVZJUTJOBJHS-CRQIWHQQSA-N InChI InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12,14-16,19,22H,3-11H2,1-2H3/t12?,14-,15-,16?,19+,20-,21-/m0/s1 SMILES C[C@]12CCC(=O)CC1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)C(C(=O)CO)CC[C@@H]12 MNX internals InChI (mnx) InChI=1/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12,14-16,19,22H,3-11H2,1-2H3/t12?,14-,15-,16?,19+,20-,21-/m0/s1 SMILES (mnx) [CH3:1][C@:20]12[CH2:8][CH2:7][C:13](=[O:23])[CH2:9][CH:12]1[CH2:3][CH2:4][C@H:14]1[C@@H:15]3[CH2:5][CH2:6][CH:16]([C:18]([CH2:11][OH:22])=[O:25])[C@@:21]3([CH3:2])[CH2:10][C:17](=[O:24])[C@@H:19]12

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 4 in models (compartimentalized) 0