1.0 2010-04-08 22:09:18 UTC 2019-11-26 03:04:06 UTC FDB010777 Mandelonitrile rutinoside Constituent of the fruit of purple passion fruit (Passiflora edulis). Mandelonitrile rutinoside is found in fruits. Mandelonitrile rutinoside C20H27NO10 441.4291 441.163496089 2-phenyl-2-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]acetonitrile 2-phenyl-2-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]acetonitrile 184002-37-7 CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O 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 QSPJUYWAUZTHLP-UHFFFAOYSA-N belongs to the class of organic compounds known as cyanogenic glycosides. These are glycosides in which the aglycone moiety contains a cyanide group. Cyanogenic glycosides Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aromatic heteromonocyclic compounds Acetals Benzene and substituted derivatives Disaccharides Hydrocarbon derivatives Nitriles O-glycosyl compounds Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Secondary alcohols Acetal Alcohol Aromatic heteromonocyclic compound Benzenoid Carbonitrile Cyanogenic glycoside Disaccharide Hydrocarbon derivative Monocyclic benzene moiety Nitrile O-glycosyl compound Organic nitrogen compound Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Polyol Secondary alcohol logp -0.77 ALOGPS logs -1.26 ALOGPS solubility 2.41e+01 g/l ALOGPS logp -1.5 ChemAxon pka_strongest_acidic 11.92 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 2-phenyl-2-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]acetonitrile ChemAxon average_mass 441.4291 ChemAxon mono_mass 441.163496089 ChemAxon smiles CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O ChemAxon formula C20H27NO10 ChemAxon 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 ChemAxon inchikey QSPJUYWAUZTHLP-UHFFFAOYSA-N ChemAxon polar_surface_area 182.09 ChemAxon refractivity 100.97 ChemAxon polarizability 43.7 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 11 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 8468 Specdb::MsMs 8469 Specdb::MsMs 8470 Specdb::MsMs 15140 Specdb::MsMs 15141 Specdb::MsMs 15142 Specdb::MsMs 2391700 Specdb::MsMs 2391701 Specdb::MsMs 2391702 Specdb::MsMs 2570906 Specdb::MsMs 2570907 Specdb::MsMs 2570908 Specdb::NmrOneD 115298 Specdb::NmrOneD 115299 Specdb::NmrOneD 115300 Specdb::NmrOneD 115301 Specdb::NmrOneD 115302 Specdb::NmrOneD 115303 Specdb::NmrOneD 115304 Specdb::NmrOneD 115305 Specdb::NmrOneD 115306 Specdb::NmrOneD 115307 Specdb::NmrOneD 115308 Specdb::NmrOneD 115309 Specdb::NmrOneD 115310 Specdb::NmrOneD 115311 Specdb::NmrOneD 115312 Specdb::NmrOneD 115313 Specdb::NmrOneD 115314 Specdb::NmrOneD 115315 Specdb::NmrOneD 115316 Specdb::NmrOneD 115317 Specdb::CMs 20782 Specdb::CMs 42970 Specdb::CMs 148588 Specdb::CMs 155594 Specdb::CMs 280051 HMDB32803 #<Reference:0x000055ce2f2287f8> Fruits Unknown generic