N(1)-(3,4-dihydroxybenzoyl)-N(8)-citryl-spermidine

Properties Image MNX_ID MNXM12409 reference chebi:149593 formula C20H28N3O9 global charge -1 mol weight 454.456 InChIKey FXIUYHSBLDKCJD-UHFFFAOYSA-M InChI InChI=1S/C20H29N3O9/c24-14-5-4-13(10-15(14)25)18(29)23-9-3-7-21-6-1-2-8-22-16(26)11-20(32,19(30)31)12-17(27)28/h4-5,10,21,24-25,32H,1-3,6-9,11-12H2,(H,22,26)(H,23,29)(H,27,28)(H,30,31)/p-1 SMILES O=C([O-])CC(O)(CC(=O)NCCCC[NH2+]CCCNC(=O)C1=CC=C(O)C(O)=C1)C(=O)[O-] MNX internals InChI (mnx) InChI=1/C20H29N3O9/c24-14-5-4-13(10-15(14)25)18(29)23-9-3-7-21-6-1-2-8-22-16(26)11-20(32,19(30)31)12-17(27)28/h4-5,10,21,24-25,32H,1-3,6-9,11-12H2,(H,22,26)(H,23,29)(H,27,28)(H,30,31)/t20? SMILES (mnx) [CH2:1]([CH2:2][CH2:8][N:22]=[C:16]([CH2:11][C:20]([CH2:12][C:17](=[O:27])[OH:28])([C:19](=[O:30])[OH:31])[OH:32])[OH:26])[CH2:6][NH:21][CH2:7][CH2:3][CH2:9][N:23]=[C:18]([C:13]1=[CH:10][C:15]([OH:25])=[C:14]([OH:24])[CH:5]=[CH:4]1)[OH:29]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 6 in models (compartimentalized) 2