4-O-Caffeoylshikimic acid

Properties Image MNX_ID MNXM1129461 reference chebi:175270 formula C16H16O8 global charge 0 mol weight 336.296 InChIKey VTURJKQJEXSKNY-GDDAOPKQSA-N InChI InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(21)24-15-12(19)6-9(16(22)23)7-13(15)20/h1-6,12-13,15,17-20H,7H2,(H,22,23)/b4-2+/t12-,13-,15-/m1/s1 SMILES O=C(/C=C/C1=CC(O)=C(O)C=C1)O[C@@H]1[C@H](O)C=C(C(=O)O)C[C@H]1O MNX internals InChI (mnx) InChI=1/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(21)24-15-12(19)6-9(16(22)23)7-13(15)20/h1-6,12-13,15,17-20H,7H2,(H,22,23)/b4-2+/t12-,13-,15-/m1/s1 SMILES (mnx) [CH:1]1=[CH:3][C:10]([OH:17])=[C:11]([OH:18])[CH:5]=[C:8]1/[CH:2]=[CH:4]/[C:14](=[O:21])[O:24][C@@H:15]1[C@H:12]([OH:19])[CH:6]=[C:9]([C:16](=[O:22])[OH:23])[CH2:7][C@H:13]1[OH:20]

Parent-child relations graph

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