6-Hydroxykaempferol 3-rutinoside-6-glucoside

Properties Image MNX_ID MNXM38740 reference lipidmapsM:LMPK12112819 formula C33H40O21 global charge 0 mol weight 772.662 InChIKey NEXCWFVNYYIZCR-PUWRHKPVSA-N InChI InChI=1S/C33H40O21/c1-9-17(37)22(42)25(45)31(49-9)48-8-15-19(39)24(44)27(47)33(52-15)54-30-21(41)16-13(50-28(30)10-2-4-11(35)5-3-10)6-12(36)29(20(16)40)53-32-26(46)23(43)18(38)14(7-34)51-32/h2-6,9,14-15,17-19,22-27,31-40,42-47H,7-8H2,1H3/t9-,14+,15+,17-,18+,19+,22+,23-,24-,25+,26+,27+,31+,32-,33-/m0/s1 SMILES C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(C4=CC=C(O)C=C4)OC4=C(C3=O)C(O)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)=C4)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O MNX internals InChI (mnx) InChI=1/C33H40O21/c1-9-17(37)22(42)25(45)31(49-9)48-8-15-19(39)24(44)27(47)33(52-15)54-30-21(41)16-13(50-28(30)10-2-4-11(35)5-3-10)6-12(36)29(20(16)40)53-32-26(46)23(43)18(38)14(7-34)51-32/h2-6,9,14-15,17-19,22-27,31-40,42-47H,7-8H2,1H3/t9-,14+,15+,17-,18+,19+,22+,23-,24-,25+,26+,27+,31+,32-,33-/m0/s1 SMILES (mnx) [CH3:1][C@H:9]1[C@H:17]([OH:37])[C@@H:22]([OH:42])[C@@H:25]([OH:45])[C@H:31]([O:48][CH2:8][C@@H:15]2[C@@H:19]([OH:39])[C@H:24]([OH:44])[C@@H:27]([OH:47])[C@H:33]([O:54][C:30]3=[C:28]([C:10]4=[CH:3][CH:5]=[C:11]([OH:35])[CH:4]=[CH:2]4)[O:50][C:13]4=[C:16]([C:20]([OH:40])=[C:29]([O:53][C@H:32]5[C@H:26]([OH:46])[C@@H:23]([OH:43])[C@H:18]([OH:38])[C@@H:14]([CH2:7][OH:34])[O:51]5)[C:12]([OH:36])=[CH:6]4)[C:21]3=[O:41])[O:52]2)[O:49]1

Parent-child relations graph

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