caffeoylserotonin

Properties Image MNX_ID MNXM16494 reference metacycM:CPD-8934 formula C19H18N2O4 global charge 0 mol weight 338.363 InChIKey YXKFALZVRFVXFA-QHHAFSJGSA-N InChI InChI=1S/C19H18N2O4/c22-14-3-4-16-15(10-14)13(11-21-16)7-8-20-19(25)6-2-12-1-5-17(23)18(24)9-12/h1-6,9-11,21-24H,7-8H2,(H,20,25)/b6-2+ SMILES O=C(/C=C/C1=CC=C(O)C(O)=C1)NCCC1=CNC2=C1C=C(O)C=C2 MNX internals InChI (mnx) InChI=1/C19H18N2O4/c22-14-3-4-16-15(10-14)13(11-21-16)7-8-20-19(25)6-2-12-1-5-17(23)18(24)9-12/h1-6,9-11,21-24H,7-8H2,(H,20,25)/b6-2+ SMILES (mnx) [CH:1]1=[CH:5][C:17]([OH:23])=[C:18]([OH:24])[CH:9]=[C:12]1/[CH:2]=[CH:6]/[C:19](=[N:20]/[CH2:8][CH2:7][C:13]1=[CH:11][NH:21][C:16]2=[C:15]1[CH:10]=[C:14]([OH:22])[CH:3]=[CH:4]2)[OH:25]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 1 in models (compartimentalized) 0