3-O-Caffeoyl-1-O-methylquinic acid

Properties Image MNX_ID MNXM117579 reference chebi:175715 formula C17H20O9 global charge 0 mol weight 368.338 InChIKey NRRBIAVXVIGMKC-HYXAFXHYSA-N InChI InChI=1S/C17H20O9/c1-25-17(16(23)24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22H,7-8H2,1H3,(H,23,24)/b5-3- SMILES COC1(C(=O)O)CC(O)C(O)C(OC(=O)/C=C\C2=CC(O)=C(O)C=C2)C1 MNX internals InChI (mnx) InChI=1/C17H20O9/c1-25-17(16(23)24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22H,7-8H2,1H3,(H,23,24)/b5-3-/t12?,13?,15?,17? SMILES (mnx) [CH3:1][O:25][C:17]1([C:16](=[O:23])[OH:24])[CH2:7][CH:12]([OH:20])[CH:15]([OH:22])[CH:13]([O:26][C:14](/[CH:5]=[CH:3]\[C:9]2=[CH:6][C:11]([OH:19])=[C:10]([OH:18])[CH:4]=[CH:2]2)=[O:21])[CH2:8]1

Parent-child relations graph

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