2-O-acetyl-3-O-trans-coutarate

Properties Image MNX_ID MNXM116932 reference metacycM:CPD-16579 formula C15H12O9 global charge -2 mol weight 336.252 InChIKey AILCSCQIQZTQJR-GPEUJJIWSA-L InChI InChI=1S/C15H14O9/c1-8(16)23-12(14(19)20)13(15(21)22)24-11(18)7-4-9-2-5-10(17)6-3-9/h2-7,12-13,17H,1H3,(H,19,20)(H,21,22)/p-2/b7-4+/t12-,13+/m1/s1 SMILES CC(=O)O[C@@H](C(=O)[O-])[C@H](OC(=O)/C=C/C1=CC=C(O)C=C1)C(=O)[O-] MNX internals InChI (mnx) InChI=1/C15H14O9/c1-8(16)23-12(14(19)20)13(15(21)22)24-11(18)7-4-9-2-5-10(17)6-3-9/h2-7,12-13,17H,1H3,(H,19,20)(H,21,22)/b7-4+/t12-,13+/m1/s1 SMILES (mnx) [CH3:1][C:8](=[O:16])[O:23][C@H:12]([C@@H:13]([C:15](=[O:21])[OH:22])[O:24][C:11](/[CH:7]=[CH:4]/[C:9]1=[CH:3][CH:6]=[C:10]([OH:17])[CH:5]=[CH:2]1)=[O:18])[C:14](=[O:19])[OH:20]

Parent-child relations graph

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