ergometrine maleate

Properties Image MNX_ID MNXM155767 reference chebi:31554 formula C23H27N3O6 global charge 0 mol weight 441.484 InChIKey YREISLCRUMOYAY-IIPCNOPRSA-N InChI InChI=1S/C19H23N3O2.C4H4O4/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13;5-3(6)1-2-4(7)8/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24);1-2H,(H,5,6)(H,7,8)/b;2-1-/t11-,13+,17+;/m0./s1 SMILES C[C@@H](CO)NC(=O)[C@@H]1C=C2C3=CC=CC4=C3C(=CN4)C[C@H]2N(C)C1.O=C(O)/C=C\C(=O)O MNX internals InChI (mnx) InChI=1/C19H23N3O2.C4H4O4/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13;5-3(6)1-2-4(7)8/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24);1-2H,(H,5,6)(H,7,8)/b;2-1-/t11-,13+,17+;/m0./s1 SMILES (mnx) [CH3:1][C@@H:11]([CH2:10][OH:23])[N:21]=[C:19]([C@@H:13]1[CH:6]=[C:15]2[C:14]3=[C:18]4[C:12](=[CH:8][NH:20][C:16]4=[CH:5][CH:3]=[CH:4]3)[CH2:7][C@H:17]2[N:22]([CH3:2])[CH2:9]1)[OH:24].[CH:25](=[CH:26]\[C:28](=[O:31])[OH:32])\[C:27](=[O:29])[OH:30]

Parent-child relations graph

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