methylsalicylate 2-O-beta-D-glucopyranosyl-(1 -> 2)-[O-beta-D-xylopyranosyl-(1 -> 6)]-O-beta-D-glucopyranoside

Properties Image MNX_ID MNXM531910 reference metacycM:CPD-19197 formula C25H36O17 global charge 0 mol weight 608.546 InChIKey LXPWRTKQCKTQNJ-HJMUTKFXSA-N InChI InChI=1S/C25H36O17/c1-36-22(35)9-4-2-3-5-11(9)39-25-21(42-24-20(34)17(31)15(29)12(6-26)40-24)18(32)16(30)13(41-25)8-38-23-19(33)14(28)10(27)7-37-23/h2-5,10,12-21,23-34H,6-8H2,1H3/t10-,12-,13-,14+,15-,16-,17+,18+,19-,20-,21-,23+,24+,25-/m1/s1 SMILES COC(=O)C1=CC=CC=C1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MNX internals InChI (mnx) InChI=1/C25H36O17/c1-36-22(35)9-4-2-3-5-11(9)39-25-21(42-24-20(34)17(31)15(29)12(6-26)40-24)18(32)16(30)13(41-25)8-38-23-19(33)14(28)10(27)7-37-23/h2-5,10,12-21,23-34H,6-8H2,1H3/t10-,12-,13-,14+,15-,16-,17+,18+,19-,20-,21-,23+,24+,25-/m1/s1 SMILES (mnx) [CH3:1][O:36][C:22]([C:9]1=[CH:4][CH:2]=[CH:3][CH:5]=[C:11]1[O:39][C@H:25]1[C@H:21]([O:42][C@H:24]2[C@H:20]([OH:34])[C@@H:17]([OH:31])[C@H:15]([OH:29])[C@@H:12]([CH2:6][OH:26])[O:40]2)[C@@H:18]([OH:32])[C@H:16]([OH:30])[C@@H:13]([CH2:8][O:38][C@H:23]2[C@H:19]([OH:33])[C@@H:14]([OH:28])[C@H:10]([OH:27])[CH2:7][O:37]2)[O:41]1)=[O:35]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 1 in models (compartimentalized) 0