3alpha-hydroxyglycyrrhetinate

Properties Image MNX_ID MNXM3855 reference chebi:57729 formula C30H45O4 global charge -1 mol weight 469.686 InChIKey MPDGHEJMBKOTSU-GBWCSKBLSA-M InChI InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/p-1/t19-,21-,22+,23+,26+,27-,28-,29+,30+/m0/s1 SMILES CC1(C)[C@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 MNX internals InChI (mnx) InChI=1/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22+,23+,26+,27-,28-,29+,30+/m0/s1 SMILES (mnx) [CH3:1][C:25]1([CH3:2])[C@@H:21]2[CH2:8][CH2:11][C@:30]3([CH3:7])[C@H:23]([C:20](=[O:31])[CH:16]=[C:18]4[C@@H:19]5[CH2:17][C@@:27]([CH3:4])([C:24](=[O:33])[OH:34])[CH2:13][CH2:12][C@:26]5([CH3:3])[CH2:14][CH2:15][C@:29]43[CH3:6])[C@@:28]2([CH3:5])[CH2:10][CH2:9][C@H:22]1[OH:32]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 1 in models (compartimentalized) 0