Cyanidin 3-O-(6-O-(E)-feruloyl-beta-D-glucopyranosyl)-2-O-beta-D-xylopyranosyl-beta-D-glucopyranoside)

Properties Image MNX_ID MNXM26143 reference lipidmapsM:LMPK12010221 formula C42H47O23 global charge 1 mol weight 919.815 InChIKey MUQNMJSHMPEZCV-WRXURUDDSA-O InChI InChI=1S/C42H46O23/c1-57-26-8-16(2-5-21(26)45)3-7-30(49)58-14-28-32(51)34(53)37(56)40(63-28)60-15-29-33(52)35(54)39(65-41-36(55)31(50)24(48)13-59-41)42(64-29)62-27-12-19-22(46)10-18(43)11-25(19)61-38(27)17-4-6-20(44)23(47)9-17/h2-12,24,28-29,31-37,39-42,48,50-56H,13-15H2,1H3,(H4-,43,44,45,46,47,49)/p+1/t24-,28-,29-,31+,32-,33-,34+,35+,36-,37-,39-,40-,41+,42-/m1/s1 SMILES COC1=CC(/C=C/C(=O)OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC4=CC5=C(O)C=C(O)C=C5[O+]=C4C4=CC(O)=C(O)C=C4)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)=CC=C1O MNX internals InChI (mnx) InChI=1/C42H46O23/c1-57-26-8-16(2-5-21(26)45)3-7-30(49)58-14-28-32(51)34(53)37(56)40(63-28)60-15-29-33(52)35(54)39(65-41-36(55)31(50)24(48)13-59-41)42(64-29)62-27-12-19-22(46)10-18(43)11-25(19)61-38(27)17-4-6-20(44)23(47)9-17/h2-12,24,28-29,31-37,39-42,48,50-56H,13-15H2,1H3,(H4-,43,44,45,46,47,49)/b7-3?/t24-,28-,29-,31+,32-,33-,34+,35+,36-,37-,39-,40-,41+,42-/m1/s1 SMILES (mnx) [CH3:1][O:57][C:26]1=[C:21]([OH:45])[CH:5]=[CH:2][C:16]([CH:3]=[CH:7][C:30]([O-:49])=[O+:58][CH2:14][C@@H:28]2[C@@H:32]([OH:51])[C@H:34]([OH:53])[C@@H:37]([OH:56])[C@H:40]([O:60][CH2:15][C@@H:29]3[C@@H:33]([OH:52])[C@H:35]([OH:54])[C@@H:39]([O:65][C@H:41]4[C@H:36]([OH:55])[C@@H:31]([OH:50])[C@H:24]([OH:48])[CH2:13][O:59]4)[C@H:42]([O:62][C:27]4=[C:38]([C:17]5=[CH:9][C:23]([OH:47])=[C:20]([OH:44])[CH:6]=[CH:4]5)[O:61][C:25]5=[CH:11][C:18]([OH:43])=[CH:10][C:22](=[O:46])[C:19]5=[CH:12]4)[O:64]3)[O:63]2)=[CH:8]1

Parent-child relations graph

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