Paspalic acid

Properties Image MNX_ID MNXM8991 reference keggC:C22432 formula C16H16N2O2 global charge 0 mol weight 268.316 InChIKey RJNCJTROKRDRBW-TZMCWYRMSA-N InChI InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,12,14,17H,6,8H2,1H3,(H,19,20)/t12-,14-/m1/s1 SMILES CN1CC(C(=O)O)=C[C@@H]2C3=CC=CC4=C3C(=CN4)C[C@H]21 MNX internals InChI (mnx) InChI=1/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,12,14,17H,6,8H2,1H3,(H,19,20)/t12-,14-/m1/s1 SMILES (mnx) [CH3:1][N:18]1[CH2:8][C:10]([C:16](=[O:19])[OH:20])=[CH:5][C@@H:12]2[C:11]3=[C:15]4[C:9](=[CH:7][NH:17][C:13]4=[CH:4][CH:2]=[CH:3]3)[CH2:6][C@H:14]21

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 5 in models (compartimentalized) 0