hederagenin

Properties Image MNX_ID MNXM105510 reference chebi:140466 formula C30H47O4 global charge -1 mol weight 471.702 InChIKey PGOYMURMZNDHNS-MYPRUECHSA-M InChI InChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/p-1/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1 SMILES CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 MNX internals InChI (mnx) InChI=1/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1 SMILES (mnx) [CH3:1][C:25]1([CH3:2])[CH2:13][CH2:15][C@:30]2([C:24](=[O:33])[OH:34])[CH2:16][CH2:14][C@:28]3([CH3:5])[C:19](=[CH:7][CH2:8][C@@H:22]4[C@@:26]5([CH3:3])[CH2:11][CH2:10][C@H:23]([OH:32])[C@@:27]([CH3:4])([CH2:18][OH:31])[C@@H:21]5[CH2:9][CH2:12][C@:29]43[CH3:6])[C@@H:20]2[CH2:17]1

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 7 in models (compartimentalized) 0