1-Feruloyl-5-caffeoylquinic acid

Properties Image MNX_ID MNXM115923 reference hmdb:HMDB0041643 formula C26H26O12 global charge 0 mol weight 530.482 InChIKey WBACKTNTXNGGBO-BQYLRUKMSA-N InChI InChI=1S/C26H26O12/c1-36-20-11-15(3-7-17(20)28)5-9-23(32)38-26(25(34)35)12-19(30)24(33)21(13-26)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h2-11,19,21,24,27-30,33H,12-13H2,1H3,(H,34,35)/b8-4+,9-5+/t19-,21-,24+,26-/m1/s1 SMILES COC1=CC(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C3=CC(O)=C(O)C=C3)C2)=CC=C1O MNX internals InChI (mnx) InChI=1/C26H26O12/c1-36-20-11-15(3-7-17(20)28)5-9-23(32)38-26(25(34)35)12-19(30)24(33)21(13-26)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h2-11,19,21,24,27-30,33H,12-13H2,1H3,(H,34,35)/b8-4+,9-5+/t19-,21-,24+,26-/m1/s1 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][C@:26]2([C:25](=[O:34])[OH:35])[CH2:12][C@@H:19]([OH:30])[C@H:24]([OH:33])[C@H:21]([O:37][C:22](/[CH:8]=[CH:4]/[C:14]3=[CH:10][C:18]([OH:29])=[C:16]([OH:27])[CH:6]=[CH:2]3)=[O:31])[CH2:13]2)=[CH:11]1

Parent-child relations graph

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