Mandelonitrile rutinoside

Properties Image MNX_ID MNXM127663 reference chebi:192049 formula C20H27NO10 global charge 0 mol weight 441.433 InChIKey QSPJUYWAUZTHLP-UHFFFAOYSA-N InChI InChI=1S/C20H27NO10/c1-9-13(22)15(24)17(26)19(29-9)28-8-12-14(23)16(25)18(27)20(31-12)30-11(7-21)10-5-3-2-4-6-10/h2-6,9,11-20,22-27H,8H2,1H3 SMILES CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O MNX internals InChI (mnx) InChI=1/C20H27NO10/c1-9-13(22)15(24)17(26)19(29-9)28-8-12-14(23)16(25)18(27)20(31-12)30-11(7-21)10-5-3-2-4-6-10/h2-6,9,11-20,22-27H,8H2,1H3/t9?,11?,12?,13?,14?,15?,16?,17?,18?,19?,20? SMILES (mnx) [CH3:1][CH:9]1[CH:13]([OH:22])[CH:15]([OH:24])[CH:17]([OH:26])[CH:19]([O:28][CH2:8][CH:12]2[CH:14]([OH:23])[CH:16]([OH:25])[CH:18]([OH:27])[CH:20]([O:30][CH:11]([C:7]#[N:21])[C:10]3=[CH:5][CH:3]=[CH:2][CH:4]=[CH:6]3)[O:31]2)[O:29]1

Parent-child relations graph

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