solasodine 3-O-beta-D-glucoside

Properties Image MNX_ID MNXM21800 reference metacycM:CPD-13081 formula C33H54NO7 global charge 1 mol weight 576.795 InChIKey XMLLJGHZPHTUKK-CKSYUEDFSA-O InChI InChI=1S/C33H53NO7/c1-17-7-12-33(34-15-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(38)28(37)27(36)25(16-35)40-30/h5,17-18,20-30,34-38H,6-16H2,1-4H3/p+1/t17-,18+,20+,21-,22+,23+,24+,25-,26+,27-,28+,29-,30-,31+,32-,33-/m1/s1 SMILES C[C@@H]1CC[C@@]2([NH2+]C1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@H]1[C@@H]2C MNX internals InChI (mnx) InChI=1/C33H53NO7/c1-17-7-12-33(34-15-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(38)28(37)27(36)25(16-35)40-30/h5,17-18,20-30,34-38H,6-16H2,1-4H3/t17-,18+,20+,21-,22+,23+,24+,25-,26+,27-,28+,29-,30-,31+,32-,33-/m1/s1 SMILES (mnx) [CH3:1][C@@H:17]1[CH2:7][CH2:12][C@@:33]2([C@@H:18]([CH3:2])[C@H:26]3[C@H:24]([CH2:14][C@H:23]4[C@@H:21]5[CH2:6][CH:5]=[C:19]6[CH2:13][C@@H:20]([O:39][C@H:30]7[C@H:29]([OH:38])[C@@H:28]([OH:37])[C@H:27]([OH:36])[C@@H:25]([CH2:16][OH:35])[O:40]7)[CH2:8][CH2:10][C@:31]6([CH3:3])[C@H:22]5[CH2:9][CH2:11][C@:32]43[CH3:4])[O:41]2)[NH:34][CH2:15]1

Parent-child relations graph

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