compound 0081044

Properties Image MNX_ID MNXM1182744 reference envipathM:...72f6a10d54f0 formula C16H18NO6 global charge -1 mol weight 320.321 InChIKey NEBPPKSMBSDOLQ-GZTJUZNOSA-M InChI InChI=1S/C16H19NO6/c1-3-16(22,14(19)15(20)21)10-23-17-11(2)9-13(18)12-7-5-4-6-8-12/h3-8,13,18,22H,1,9-10H2,2H3,(H,20,21)/p-1/b17-11+ SMILES C=CC(O)(CO/N=C(\C)CC(O)C1=CC=CC=C1)C(=O)C(=O)[O-] MNX internals InChI (mnx) InChI=1/C16H19NO6/c1-3-16(22,14(19)15(20)21)10-23-17-11(2)9-13(18)12-7-5-4-6-8-12/h3-8,13,18,22H,1,9-10H2,2H3,(H,20,21)/b17-11+/t13?,16? SMILES (mnx) [CH2:1]=[CH:3][C:16]([CH2:10][O:23]/[N:17]=[C:11](\[CH3:2])[CH2:9][CH:13]([C:12]1=[CH:7][CH:5]=[CH:4][CH:6]=[CH:8]1)[OH:18])([C:14]([C:15]([OH:20])=[O:21])=[O:19])[OH:22]

Parent-child relations graph

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