betulinic acid

Properties Image MNX_ID MNXM94519 reference chebi:3087 formula C30H48O3 global charge 0 mol weight 456.711 InChIKey QGJZLNKBHJESQX-FZFNOLFKSA-N InChI InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1 SMILES C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 MNX internals InChI (mnx) InChI=1/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1 SMILES (mnx) [CH2:1]=[C:18]([CH3:2])[C@@H:19]1[CH2:10][CH2:15][C@:30]2([C:25](=[O:32])[OH:33])[CH2:17][CH2:16][C@:28]3([CH3:6])[C@H:20]([CH2:8][CH2:9][C@@H:22]4[C@@:27]5([CH3:5])[CH2:13][CH2:12][C@H:23]([OH:31])[C:26]([CH3:3])([CH3:4])[C@@H:21]5[CH2:11][CH2:14][C@:29]43[CH3:7])[C@@H:24]12

Parent-child relations graph

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