(20S)-ginsenoside Re

Properties Image MNX_ID MNXM54984 reference chebi:77148 formula C48H82O18 global charge 0 mol weight 947.166 InChIKey PWAOOJDMFUQOKB-WCZZMFLVSA-N InChI InChI=1S/C48H82O18/c1-21(2)11-10-14-48(9,66-42-38(60)35(57)32(54)26(19-49)63-42)23-12-16-46(7)30(23)24(51)17-28-45(6)15-13-29(52)44(4,5)40(45)25(18-47(28,46)8)62-43-39(36(58)33(55)27(20-50)64-43)65-41-37(59)34(56)31(53)22(3)61-41/h11,22-43,49-60H,10,12-20H2,1-9H3/t22-,23-,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,43+,45+,46+,47+,48-/m0/s1 SMILES CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C[C@]12C MNX internals InChI (mnx) InChI=1/C48H82O18/c1-21(2)11-10-14-48(9,66-42-38(60)35(57)32(54)26(19-49)63-42)23-12-16-46(7)30(23)24(51)17-28-45(6)15-13-29(52)44(4,5)40(45)25(18-47(28,46)8)62-43-39(36(58)33(55)27(20-50)64-43)65-41-37(59)34(56)31(53)22(3)61-41/h11,22-43,49-60H,10,12-20H2,1-9H3/t22-,23-,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,43+,45+,46+,47+,48-/m0/s1 SMILES (mnx) [CH3:1][C:21]([CH3:2])=[CH:11][CH2:10][CH2:14][C@@:48]([CH3:9])([C@H:23]1[CH2:12][CH2:16][C@:46]2([CH3:7])[C@@H:30]1[C@H:24]([OH:51])[CH2:17][C@@H:28]1[C@@:45]3([CH3:6])[CH2:15][CH2:13][C@H:29]([OH:52])[C:44]([CH3:4])([CH3:5])[C@@H:40]3[C@@H:25]([O:62][C@H:43]3[C@H:39]([O:65][C@H:41]4[C@H:37]([OH:59])[C@H:34]([OH:56])[C@@H:31]([OH:53])[C@H:22]([CH3:3])[O:61]4)[C@@H:36]([OH:58])[C@H:33]([OH:55])[C@@H:27]([CH2:20][OH:50])[O:64]3)[CH2:18][C@:47]12[CH3:8])[O:66][C@H:42]1[C@H:38]([OH:60])[C@@H:35]([OH:57])[C@H:32]([OH:54])[C@@H:26]([CH2:19][OH:49])[O:63]1

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 2 in models (compartimentalized) 0