caffeoyl-4'-hydroxyphenyllactate

Properties Image MNX_ID MNXM10863 reference metacycM:CPD-6979 formula C18H15O7 global charge -1 mol weight 343.311 InChIKey ZIUGAQNCXNLSFT-KZJSRBBCSA-M InChI InChI=1S/C18H16O7/c19-13-5-1-12(2-6-13)10-16(18(23)24)25-17(22)8-4-11-3-7-14(20)15(21)9-11/h1-9,16,19-21H,10H2,(H,23,24)/p-1/b8-4+/t16-/m1/s1 SMILES O=C(/C=C/C1=CC(O)=C(O)C=C1)O[C@H](CC1=CC=C(O)C=C1)C(=O)[O-] MNX internals InChI (mnx) InChI=1/C18H16O7/c19-13-5-1-12(2-6-13)10-16(18(23)24)25-17(22)8-4-11-3-7-14(20)15(21)9-11/h1-9,16,19-21H,10H2,(H,23,24)/b8-4+/t16-/m1/s1 SMILES (mnx) [CH:1]1=[CH:5][C:13]([OH:19])=[CH:6][CH:2]=[C:12]1[CH2:10][C@H:16]([C:18](=[O:23])[OH:24])[O:25][C:17](/[CH:8]=[CH:4]/[C:11]1=[CH:9][C:15]([OH:21])=[C:14]([OH:20])[CH:7]=[CH:3]1)=[O:22]

Parent-child relations graph

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