6-O-methyldeacetylisoipecoside

Properties Image MNX_ID MNXM114463 reference chebi:229555 formula C26H36NO11 global charge 1 mol weight 538.57 InChIKey BAMBZZTUDRDYEE-QIAPLWSDSA-O InChI InChI=1S/C26H35NO11/c1-4-13-15(8-17-14-9-18(29)19(34-2)7-12(14)5-6-27-17)16(24(33)35-3)11-36-25(13)38-26-23(32)22(31)21(30)20(10-28)37-26/h4,7,9,11,13,15,17,20-23,25-32H,1,5-6,8,10H2,2-3H3/p+1/t13-,15+,17+,20-,21-,22+,23-,25+,26+/m1/s1 SMILES C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C[C@@H]1[NH2+]CCC2=C1C=C(O)C(OC)=C2 MNX internals InChI (mnx) InChI=1/C26H35NO11/c1-4-13-15(8-17-14-9-18(29)19(34-2)7-12(14)5-6-27-17)16(24(33)35-3)11-36-25(13)38-26-23(32)22(31)21(30)20(10-28)37-26/h4,7,9,11,13,15,17,20-23,25-32H,1,5-6,8,10H2,2-3H3/t13-,15+,17+,20-,21-,22+,23-,25+,26+/m1/s1 SMILES (mnx) [CH2:1]=[CH:4][C@@H:13]1[C@H:15]([CH2:8][C@H:17]2[C:14]3=[CH:9][C:18]([OH:29])=[C:19]([O:34][CH3:2])[CH:7]=[C:12]3[CH2:5][CH2:6][NH:27]2)[C:16]([C:24](=[O:33])[O:35][CH3:3])=[CH:11][O:36][C@H:25]1[O:38][C@H:26]1[C@H:23]([OH:32])[C@@H:22]([OH:31])[C@H:21]([OH:30])[C@@H:20]([CH2:10][OH:28])[O:37]1

Parent-child relations graph

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