Delphinidin 3-(2-xylosylgalactoside)-5-(6-acetylglucoside)

Properties Image MNX_ID MNXM27013 reference lipidmapsM:LMPK12010274 formula C34H41O22 global charge 1 mol weight 801.68 InChIKey BPKSCEYQFADAOR-IOIMWOOUSA-O InChI InChI=1S/C34H40O22/c1-10(36)49-9-21-25(44)26(45)29(48)33(55-21)52-18-5-12(37)4-17-13(18)6-19(30(51-17)11-2-14(38)22(41)15(39)3-11)53-34-31(27(46)24(43)20(7-35)54-34)56-32-28(47)23(42)16(40)8-50-32/h2-6,16,20-21,23-29,31-35,40,42-48H,7-9H2,1H3,(H3-,37,38,39,41)/p+1/t16-,20-,21-,23+,24+,25-,26+,27+,28-,29-,31-,32+,33-,34-/m1/s1 SMILES CC(=O)OC[C@H]1O[C@@H](OC2=CC(O)=CC3=[O+]C(C4=CC(O)=C(O)C(O)=C4)=C(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C=C23)[C@H](O)[C@@H](O)[C@@H]1O MNX internals InChI (mnx) InChI=1/C34H40O22/c1-10(36)49-9-21-25(44)26(45)29(48)33(55-21)52-18-5-12(37)4-17-13(18)6-19(30(51-17)11-2-14(38)22(41)15(39)3-11)53-34-31(27(46)24(43)20(7-35)54-34)56-32-28(47)23(42)16(40)8-50-32/h2-6,16,20-21,23-29,31-35,40,42-48H,7-9H2,1H3,(H3-,37,38,39,41)/t16-,20-,21-,23+,24+,25-,26+,27+,28-,29-,31-,32+,33-,34-/m1/s1 SMILES (mnx) [CH3:1][C:10](=[O:36])[O:49][CH2:9][C@@H:21]1[C@@H:25]([OH:44])[C@H:26]([OH:45])[C@@H:29]([OH:48])[C@H:33]([O:52][C:18]2=[CH:5][C:12]([OH:37])=[CH:4][C:17]3=[C:13]2[CH:6]=[C:19]([O:53][C@H:34]2[C@H:31]([O:56][C@H:32]4[C@H:28]([OH:47])[C@@H:23]([OH:42])[C@H:16]([OH:40])[CH2:8][O:50]4)[C@@H:27]([OH:46])[C@@H:24]([OH:43])[C@@H:20]([CH2:7][OH:35])[O:54]2)[C:30]([C:11]2=[CH:2][C:14]([OH:38])=[C:22]([O-:41])[C:15]([OH:39])=[CH:3]2)=[O+:51]3)[O:55]1

Parent-child relations graph

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