Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside]

Properties Image MNX_ID MNXM120145 reference chebi:187162 formula C35H52O13 global charge 0 mol weight 680.788 InChIKey DVTQQKKQADHWDM-UHFFFAOYSA-N InChI InChI=1S/C35H52O13/c1-16-30(48-32-28(41)26(39)25(38)23(14-36)47-32)27(40)29(42)31(45-16)46-19-6-9-33(2)18(13-19)4-5-22-21(33)7-10-34(3)20(8-11-35(22,34)43)17-12-24(37)44-15-17/h12-13,16,19-23,25-32,36,38-43H,4-11,14-15H2,1-3H3 SMILES CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=CC(=O)OC6)CCC45O)C3(C)CC2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O MNX internals InChI (mnx) InChI=1/C35H52O13/c1-16-30(48-32-28(41)26(39)25(38)23(14-36)47-32)27(40)29(42)31(45-16)46-19-6-9-33(2)18(13-19)4-5-22-21(33)7-10-34(3)20(8-11-35(22,34)43)17-12-24(37)44-15-17/h12-13,16,19-23,25-32,36,38-43H,4-11,14-15H2,1-3H3/t16?,19?,20?,21?,22?,23?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35? SMILES (mnx) [CH3:1][CH:16]1[CH:30]([O:48][CH:32]2[CH:28]([OH:41])[CH:26]([OH:39])[CH:25]([OH:38])[CH:23]([CH2:14][OH:36])[O:47]2)[CH:27]([OH:40])[CH:29]([OH:42])[CH:31]([O:46][CH:19]2[CH2:6][CH2:9][C:33]3([CH3:2])[C:18](=[CH:13]2)[CH2:4][CH2:5][CH:22]2[CH:21]3[CH2:7][CH2:10][C:34]3([CH3:3])[CH:20]([C:17]4=[CH:12][C:24](=[O:37])[O:44][CH2:15]4)[CH2:8][CH2:11][C:35]23[OH:43])[O:45]1

Parent-child relations graph

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