(2E)-3-(4-{[1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(sulfooxy)propan-2-yl]oxy}-3-methoxyphenyl)prop-2-enoic acid

Properties Image MNX_ID MNXM170109 reference chebi:91208 formula C20H22O11S global charge 0 mol weight 470.452 InChIKey NQYMUJFPNPYYIG-XBXARRHUSA-N InChI InChI=1S/C20H22O11S/c1-28-16-10-13(5-6-14(16)21)20(24)18(11-30-32(25,26)27)31-15-7-3-12(4-8-19(22)23)9-17(15)29-2/h3-10,18,20-21,24H,11H2,1-2H3,(H,22,23)(H,25,26,27)/b8-4+ SMILES COC1=CC(/C=C/C(=O)O)=CC=C1OC(COS(=O)(=O)O)C(O)C1=CC(OC)=C(O)C=C1 MNX internals InChI (mnx) InChI=1/C20H22O11S/c1-28-16-10-13(5-6-14(16)21)20(24)18(11-30-32(25,26)27)31-15-7-3-12(4-8-19(22)23)9-17(15)29-2/h3-10,18,20-21,24H,11H2,1-2H3,(H,22,23)(H,25,26,27)/b8-4+/t18?,20? SMILES (mnx) [CH3:1][O:28][C:16]1=[C:14]([OH:21])[CH:6]=[CH:5][C:13]([CH:20]([CH:18]([CH2:11][O:30][S:32]([OH:25])(=[O:26])=[O:27])[O:31][C:15]2=[C:17]([O:29][CH3:2])[CH:9]=[C:12](/[CH:4]=[CH:8]/[C:19](=[O:22])[OH:23])[CH:3]=[CH:7]2)[OH:24])=[CH:10]1

Parent-child relations graph

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