Neogitogenin 3-[glucosyl-(1->2)-glucosyl-(1->4)-galactoside]

Properties Image MNX_ID MNXM128641 reference chebi:189917 formula C45H74O19 global charge 0 mol weight 919.068 InChIKey CGORMVKERVDQKF-UHFFFAOYSA-N InChI InChI=1S/C45H74O19/c1-18-7-10-45(57-17-18)19(2)30-26(64-45)12-23-21-6-5-20-11-25(24(49)13-44(20,4)22(21)8-9-43(23,30)3)58-40-37(56)35(54)38(29(16-48)61-40)62-42-39(34(53)32(51)28(15-47)60-42)63-41-36(55)33(52)31(50)27(14-46)59-41/h18-42,46-56H,5-17H2,1-4H3 SMILES CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C1C2C MNX internals InChI (mnx) InChI=1/C45H74O19/c1-18-7-10-45(57-17-18)19(2)30-26(64-45)12-23-21-6-5-20-11-25(24(49)13-44(20,4)22(21)8-9-43(23,30)3)58-40-37(56)35(54)38(29(16-48)61-40)62-42-39(34(53)32(51)28(15-47)60-42)63-41-36(55)33(52)31(50)27(14-46)59-41/h18-42,46-56H,5-17H2,1-4H3/t18?,19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45? SMILES (mnx) [CH3:1][CH:18]1[CH2:7][CH2:10][C:45]2([CH:19]([CH3:2])[CH:30]3[CH:26]([CH2:12][CH:23]4[CH:21]5[CH2:6][CH2:5][CH:20]6[CH2:11][CH:25]([O:58][CH:40]7[CH:37]([OH:56])[CH:35]([OH:54])[CH:38]([O:62][CH:42]8[CH:39]([O:63][CH:41]9[CH:36]([OH:55])[CH:33]([OH:52])[CH:31]([OH:50])[CH:27]([CH2:14][OH:46])[O:59]9)[CH:34]([OH:53])[CH:32]([OH:51])[CH:28]([CH2:15][OH:47])[O:60]8)[CH:29]([CH2:16][OH:48])[O:61]7)[CH:24]([OH:49])[CH2:13][C:44]6([CH3:4])[CH:22]5[CH2:8][CH2:9][C:43]43[CH3:3])[O:64]2)[O:57][CH2:17]1

Parent-child relations graph

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