Medicoside C

Properties Image MNX_ID MNXM127740 reference chebi:185804 formula C46H74O17 global charge 0 mol weight 899.081 InChIKey NMFXQSHZSKXLRM-UHFFFAOYSA-N InChI InChI=1S/C46H74O17/c1-41(2)13-15-46(40(56)57)16-14-44(5)22(23(46)17-41)7-8-28-42(3)11-10-29(43(4,21-48)27(42)9-12-45(28,44)6)61-38-35(31(52)25(50)20-59-38)63-39-36(33(54)32(53)26(18-47)60-39)62-37-34(55)30(51)24(49)19-58-37/h7,23-39,47-55H,8-21H2,1-6H3,(H,56,57) SMILES CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1 MNX internals InChI (mnx) InChI=1/C46H74O17/c1-41(2)13-15-46(40(56)57)16-14-44(5)22(23(46)17-41)7-8-28-42(3)11-10-29(43(4,21-48)27(42)9-12-45(28,44)6)61-38-35(31(52)25(50)20-59-38)63-39-36(33(54)32(53)26(18-47)60-39)62-37-34(55)30(51)24(49)19-58-37/h7,23-39,47-55H,8-21H2,1-6H3,(H,56,57)/t23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,42?,43?,44?,45?,46? SMILES (mnx) [CH3:1][C:41]1([CH3:2])[CH2:13][CH2:15][C:46]2([C:40](=[O:56])[OH:57])[CH2:16][CH2:14][C:44]3([CH3:5])[C:22](=[CH:7][CH2:8][CH:28]4[C:42]5([CH3:3])[CH2:11][CH2:10][CH:29]([O:61][CH:38]6[CH:35]([O:63][CH:39]7[CH:36]([O:62][CH:37]8[CH:34]([OH:55])[CH:30]([OH:51])[CH:24]([OH:49])[CH2:19][O:58]8)[CH:33]([OH:54])[CH:32]([OH:53])[CH:26]([CH2:18][OH:47])[O:60]7)[CH:31]([OH:52])[CH:25]([OH:50])[CH2:20][O:59]6)[C:43]([CH3:4])([CH2:21][OH:48])[CH:27]5[CH2:9][CH2:12][C:45]43[CH3:6])[CH:23]2[CH2:17]1

Parent-child relations graph

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