3-Caffeoyl-4-feruloylquinic acid

Properties Image MNX_ID MNXM117389 reference hmdb:HMDB0037092 formula C26H26O12 global charge 0 mol weight 530.482 InChIKey RKAYMOSEFYVEJU-XEQVNJCQSA-N InChI InChI=1S/C26H26O12/c1-36-20-11-15(3-7-17(20)28)5-9-23(32)38-24-19(30)12-26(35,25(33)34)13-21(24)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h2-11,19,21,24,27-30,35H,12-13H2,1H3,(H,33,34)/b8-4-,9-5- SMILES COC1=C(O)C=CC(/C=C\C(=O)OC2C(O)CC(O)(C(=O)O)CC2OC(=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)5-9-23(32)38-24-19(30)12-26(35,25(33)34)13-21(24)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h2-11,19,21,24,27-30,35H,12-13H2,1H3,(H,33,34)/b8-4-,9-5-/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:9]\[C:23](=[O:32])[O:38][CH:24]2[CH:19]([OH:30])[CH2:12][C:26]([C:25](=[O:33])[OH:34])([OH:35])[CH2:13][CH:21]2[O:37][C:22](/[CH:8]=[CH:4]\[C:14]2=[CH:10][C:18]([OH:29])=[C:16]([OH:27])[CH:6]=[CH:2]2)=[O:31])=[CH:11]1

Parent-child relations graph

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