isorhamnetin 3-O-(6"-O-4-coumaroyl)-glucoside

Properties Image MNX_ID MNXM114520 reference metacycM:CPD-14980 formula C31H28O14 global charge 0 mol weight 624.551 InChIKey TVMGLJJYKIHJNJ-SETHOQODSA-N InChI InChI=1S/C31H28O14/c1-41-20-10-15(5-8-18(20)34)29-30(26(38)24-19(35)11-17(33)12-21(24)43-29)45-31-28(40)27(39)25(37)22(44-31)13-42-23(36)9-4-14-2-6-16(32)7-3-14/h2-12,22,25,27-28,31-35,37,39-40H,13H2,1H3/b9-4+/t22-,25-,27+,28-,31+/m1/s1 SMILES COC1=CC(C2=C(O[C@@H]3O[C@H](COC(=O)/C=C/C4=CC=C(O)C=C4)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O MNX internals InChI (mnx) InChI=1/C31H28O14/c1-41-20-10-15(5-8-18(20)34)29-30(26(38)24-19(35)11-17(33)12-21(24)43-29)45-31-28(40)27(39)25(37)22(44-31)13-42-23(36)9-4-14-2-6-16(32)7-3-14/h2-12,22,25,27-28,31-35,37,39-40H,13H2,1H3/b9-4+/t22-,25-,27+,28-,31+/m1/s1 SMILES (mnx) [CH3:1][O:41][C:20]1=[C:18]([OH:34])[CH:8]=[CH:5][C:15]([C:29]2=[C:30]([O:45][C@H:31]3[C@H:28]([OH:40])[C@@H:27]([OH:39])[C@H:25]([OH:37])[C@@H:22]([CH2:13][O:42][C:23](/[CH:9]=[CH:4]/[C:14]4=[CH:3][CH:7]=[C:16]([OH:32])[CH:6]=[CH:2]4)=[O:36])[O:44]3)[C:26](=[O:38])[C:24]3=[C:19]([OH:35])[CH:11]=[C:17]([OH:33])[CH:12]=[C:21]3[O:43]2)=[CH:10]1

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 2 in models (compartimentalized) 0