Amaranthussaponin II

Properties Image MNX_ID MNXM119084 reference hmdb:HMDB0041352 formula C48H74O20 global charge 0 mol weight 971.1 InChIKey MMFXDLCKZVIKRE-UHFFFAOYSA-N InChI InChI=1S/C48H74O20/c1-20-27(52)29(54)31(56)39(63-20)65-35-33(58)36(38(60)61)66-41(34(35)59)67-37-23(51)17-44(4)25(45(37,5)19-50)10-11-47(7)26(44)9-8-21-22-16-43(2,3)12-14-48(22,15-13-46(21,47)6)42(62)68-40-32(57)30(55)28(53)24(18-49)64-40/h8,19-20,22-37,39-41,49,51-59H,9-18H2,1-7H3,(H,60,61) SMILES CC1OC(OC2C(O)C(OC3C(O)CC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(=O)OC6OC(CO)C(O)C(O)C6O)CCC45C)C3(C)C=O)OC(C(=O)O)C2O)C(O)C(O)C1O MNX internals InChI (mnx) InChI=1/C48H74O20/c1-20-27(52)29(54)31(56)39(63-20)65-35-33(58)36(38(60)61)66-41(34(35)59)67-37-23(51)17-44(4)25(45(37,5)19-50)10-11-47(7)26(44)9-8-21-22-16-43(2,3)12-14-48(22,15-13-46(21,47)6)42(62)68-40-32(57)30(55)28(53)24(18-49)64-40/h8,19-20,22-37,39-41,49,51-59H,9-18H2,1-7H3,(H,60,61)/t20?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,39?,40?,41?,44?,45?,46?,47?,48? SMILES (mnx) [CH3:1][CH:20]1[CH:27]([OH:52])[CH:29]([OH:54])[CH:31]([OH:56])[CH:39]([O:65][CH:35]2[CH:33]([OH:58])[CH:36]([C:38](=[O:60])[OH:61])[O:66][CH:41]([O:67][CH:37]3[CH:23]([OH:51])[CH2:17][C:44]4([CH3:4])[CH:25]([CH2:10][CH2:11][C:47]5([CH3:7])[CH:26]4[CH2:9][CH:8]=[C:21]4[CH:22]6[CH2:16][C:43]([CH3:2])([CH3:3])[CH2:12][CH2:14][C:48]6([C:42](=[O:62])[O:68][CH:40]6[CH:32]([OH:57])[CH:30]([OH:55])[CH:28]([OH:53])[CH:24]([CH2:18][OH:49])[O:64]6)[CH2:15][CH2:13][C:46]45[CH3:6])[C:45]3([CH3:5])[CH:19]=[O:50])[CH:34]2[OH:59])[O:63]1

Parent-child relations graph

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