2beta,21-Dihydroxypregn-4-ene-3,20-dione

Properties Image MNX_ID MNXM35835 reference chebi:79538 formula C21H30O4 global charge 0 mol weight 346.467 InChIKey KYRHFGKXGJXOGD-FOXYBHETSA-N InChI InChI=1S/C21H30O4/c1-20-8-7-15-13(14(20)5-6-16(20)19(25)11-22)4-3-12-9-17(23)18(24)10-21(12,15)2/h9,13-16,18,22,24H,3-8,10-11H2,1-2H3/t13-,14-,15-,16+,18-,20-,21-/m0/s1 SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)[C@@H](O)C[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO MNX internals InChI (mnx) InChI=1/C21H30O4/c1-20-8-7-15-13(14(20)5-6-16(20)19(25)11-22)4-3-12-9-17(23)18(24)10-21(12,15)2/h9,13-16,18,22,24H,3-8,10-11H2,1-2H3/t13-,14-,15-,16+,18-,20-,21-/m0/s1 SMILES (mnx) [CH3:1][C@:20]12[CH2:8][CH2:7][C@H:15]3[C@@H:13]([CH2:4][CH2:3][C:12]4=[CH:9][C:17](=[O:23])[C@@H:18]([OH:24])[CH2:10][C@@:21]43[CH3:2])[C@@H:14]1[CH2:5][CH2:6][C@@H:16]2[C:19]([CH2:11][OH:22])=[O:25]

Parent-child relations graph

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