deacetylisoipecoside

Properties Image MNX_ID MNXM3253 reference chebi:58091 formula C25H34NO11 global charge 1 mol weight 524.543 InChIKey MTAVTRZTGFLKSC-ONGZBVEHSA-O InChI InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/p+1/t12-,14+,16+,19-,20-,21+,22-,24+,25+/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(O)=C2 MNX internals InChI (mnx) InChI=1/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/t12-,14+,16+,19-,20-,21+,22-,24+,25+/m1/s1 SMILES (mnx) [CH2:1]=[CH:3][C@@H:12]1[C@H:14]([CH2:7][C@H:16]2[C:13]3=[CH:8][C:18]([OH:29])=[C:17]([OH:28])[CH:6]=[C:11]3[CH2:4][CH2:5][NH:26]2)[C:15]([C:23](=[O:33])[O:34][CH3:2])=[CH:10][O:35][C@H:24]1[O:37][C@H:25]1[C@H:22]([OH:32])[C@@H:21]([OH:31])[C@H:20]([OH:30])[C@@H:19]([CH2:9][OH:27])[O:36]1

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 6 in models (compartimentalized) 0