Cyanidin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-b-D-glucopyranoside] 5-glucoside

Properties Image MNX_ID MNXM124034 reference hmdb:HMDB0035458 formula C42H47O23 global charge 1 mol weight 919.815 InChIKey YIQGOIVRQGYHKC-UHFFFAOYSA-O InChI InChI=1S/C42H46O23/c43-13-26-30(50)33(53)36(56)40(62-26)60-24-11-19(46)10-23-20(24)12-25(38(59-23)17-4-7-21(47)22(48)9-17)61-42-39(35(55)31(51)27(14-44)63-42)65-41-37(57)34(54)32(52)28(64-41)15-58-29(49)8-3-16-1-5-18(45)6-2-16/h1-12,26-28,30-37,39-44,50-57H,13-15H2,(H3-,45,46,47,48,49)/p+1 SMILES O=C(/C=C/C1=CC=C(O)C=C1)OCC1OC(OC2C(OC3=CC4=C(C=C(O)C=C4OC4OC(CO)C(O)C(O)C4O)[O+]=C3C3=CC(O)=C(O)C=C3)OC(CO)C(O)C2O)C(O)C(O)C1O MNX internals InChI (mnx) InChI=1/C42H46O23/c43-13-26-30(50)33(53)36(56)40(62-26)60-24-11-19(46)10-23-20(24)12-25(38(59-23)17-4-7-21(47)22(48)9-17)61-42-39(35(55)31(51)27(14-44)63-42)65-41-37(57)34(54)32(52)28(64-41)15-58-29(49)8-3-16-1-5-18(45)6-2-16/h1-12,26-28,30-37,39-44,50-57H,13-15H2,(H3-,45,46,47,48,49)/t26?,27?,28?,30?,31?,32?,33?,34?,35?,36?,37?,39?,40?,41?,42? SMILES (mnx) [CH:1]1=[CH:5][C:18]([OH:45])=[CH:6][CH:2]=[C:16]1[CH:3]=[CH:8][C:29](=[O:49])[O:58][CH2:15][CH:28]1[CH:32]([OH:52])[CH:34]([OH:54])[CH:37]([OH:57])[CH:41]([O:65][CH:39]2[CH:35]([OH:55])[CH:31]([OH:51])[CH:27]([CH2:14][OH:44])[O:63][CH:42]2[O:61][C:25]2=[CH:12][C:20]3=[C:23]([CH:10]=[C:19]([OH:46])[CH:11]=[C:24]3[O:60][CH:40]3[CH:36]([OH:56])[CH:33]([OH:53])[CH:30]([OH:50])[CH:26]([CH2:13][OH:43])[O:62]3)[O+:59]=[C:38]2[C:17]2=[CH:9][C:22]([O-:48])=[C:21]([OH:47])[CH:7]=[CH:4]2)[O:64]1

Parent-child relations graph

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