4-O-Caffeoyl-3-O-feruloylquinic acid

Properties Image MNX_ID MNXM118010 reference hmdb:HMDB0033008 formula C26H26O12 global charge 0 mol weight 530.482 InChIKey SDMADMBVKYOYQN-QWUBYWPLSA-N InChI InChI=1S/C26H26O12/c1-36-20-11-15(3-7-17(20)28)5-8-22(31)37-21-13-26(35,25(33)34)12-19(30)24(21)38-23(32)9-4-14-2-6-16(27)18(29)10-14/h2-11,19,21,24,27-30,35H,12-13H2,1H3,(H,33,34)/b8-5-,9-4- SMILES COC1=C(O)C=CC(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O)C2OC(=O)/C=C\C2=CC(O)=C(O)C=C2)=C1 MNX internals InChI (mnx) InChI=1/C26H26O12/c1-36-20-11-15(3-7-17(20)28)5-8-22(31)37-21-13-26(35,25(33)34)12-19(30)24(21)38-23(32)9-4-14-2-6-16(27)18(29)10-14/h2-11,19,21,24,27-30,35H,12-13H2,1H3,(H,33,34)/b8-5-,9-4-/t19?,21?,24?,26? SMILES (mnx) [CH3:1][O:36][C:20]1=[C:17]([OH:28])[CH:7]=[CH:3][C:15](/[CH:5]=[CH:8]\[C:22](=[O:31])[O:37][CH:21]2[CH2:13][C:26]([C:25](=[O:33])[OH:34])([OH:35])[CH2:12][CH:19]([OH:30])[CH:24]2[O:38][C:23](/[CH:9]=[CH:4]\[C:14]2=[CH:10][C:18]([OH:29])=[C:16]([OH:27])[CH:6]=[CH:2]2)=[O:32])=[CH:11]1

Parent-child relations graph

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