alpha-ketoglutaryl-diaminobutyryl-citryl-ethanolamine

Properties Image MNX_ID MNXM13286 reference metacycM:CPD-12579 formula C17H23N3O12 global charge -2 mol weight 461.38 InChIKey XDMDJXGKRPSSPK-UHFFFAOYSA-L InChI InChI=1S/C17H25N3O12/c18-4-6-32-12(23)8-16(30,14(26)27)7-10(21)19-5-2-9(13(24)25)20-11(22)1-3-17(20,31)15(28)29/h9,30-31H,1-8,18H2,(H,19,21)(H,24,25)(H,26,27)(H,28,29)/p-2 SMILES [NH3+]CCOC(=O)CC(O)(CC(=O)NCCC(C(=O)[O-])N1C(=O)CCC1(O)C(=O)[O-])C(=O)[O-] MNX internals InChI (mnx) InChI=1/C17H25N3O12/c18-4-6-32-12(23)8-16(30,14(26)27)7-10(21)19-5-2-9(13(24)25)20-11(22)1-3-17(20,31)15(28)29/h9,30-31H,1-8,18H2,(H,19,21)(H,24,25)(H,26,27)(H,28,29)/t9?,16?,17? SMILES (mnx) [CH2:1]1[CH2:3][C:17]([C:15](=[O:28])[OH:29])([OH:31])[N:20]([CH:9]([CH2:2][CH2:5][N:19]=[C:10]([CH2:7][C:16]([CH2:8][C:12](=[O:23])[O:32][CH2:6][CH2:4][NH2:18])([C:14](=[O:26])[OH:27])[OH:30])[OH:21])[C:13](=[O:24])[OH:25])[C:11]1=[O:22]

Parent-child relations graph

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