1.0 2010-04-08 22:10:39 UTC 2019-11-26 03:08:18 UTC FDB013330 Epidermin Constituent of barley (Hordeum vulgare). Epidermin is found in barley and cereals and cereal products. Epidermin? Suprofen acyl glucuronide Suprofen glucuronide C11H19NO6 261.2717 261.121237345 3-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanenitrile 3-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanenitrile 126050-09-7 CC(C)(CC#N)OC1OC(CO)C(O)C(O)C1O InChI=1S/C11H19NO6/c1-11(2,3-4-12)18-10-9(16)8(15)7(14)6(5-13)17-10/h6-10,13-16H,3,5H2,1-2H3 GDSYPXWUHMRTHT-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 Aliphatic heteromonocyclic compounds Acetals Hexoses Hydrocarbon derivatives Nitriles O-glycosyl compounds Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Acetal Alcohol Aliphatic heteromonocyclic compound Carbonitrile Cyanogenic glycoside Hexose monosaccharide Hydrocarbon derivative Monosaccharide Nitrile O-glycosyl compound Organic nitrogen compound Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol logp -0.84 ALOGPS logs -0.67 ALOGPS solubility 5.56e+01 g/l ALOGPS logp -1.8 ChemAxon pka_strongest_acidic 12.21 ChemAxon pka_strongest_basic -3 ChemAxon iupac 3-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanenitrile ChemAxon average_mass 261.2717 ChemAxon mono_mass 261.121237345 ChemAxon smiles CC(C)(CC#N)OC1OC(CO)C(O)C(O)C1O ChemAxon formula C11H19NO6 ChemAxon inchi InChI=1S/C11H19NO6/c1-11(2,3-4-12)18-10-9(16)8(15)7(14)6(5-13)17-10/h6-10,13-16H,3,5H2,1-2H3 ChemAxon inchikey GDSYPXWUHMRTHT-UHFFFAOYSA-N ChemAxon polar_surface_area 123.17 ChemAxon refractivity 59.49 ChemAxon polarizability 25.88 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 7 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13666 Specdb::CMs 44041 Specdb::CMs 136412 Specdb::CMs 144146 Specdb::MsMs 10250 Specdb::MsMs 10251 Specdb::MsMs 10252 Specdb::MsMs 16922 Specdb::MsMs 16923 Specdb::MsMs 16924 Specdb::MsMs 2313638 Specdb::MsMs 2313639 Specdb::MsMs 2313640 Specdb::MsMs 2652491 Specdb::MsMs 2652492 Specdb::MsMs 2652493 Specdb::NmrOneD 127698 Specdb::NmrOneD 127699 Specdb::NmrOneD 127700 Specdb::NmrOneD 127701 Specdb::NmrOneD 127702 Specdb::NmrOneD 127703 Specdb::NmrOneD 127704 Specdb::NmrOneD 127705 Specdb::NmrOneD 127706 Specdb::NmrOneD 127707 Specdb::NmrOneD 127708 Specdb::NmrOneD 127709 Specdb::NmrOneD 127710 Specdb::NmrOneD 127711 Specdb::NmrOneD 127712 Specdb::NmrOneD 127713 Specdb::NmrOneD 127714 Specdb::NmrOneD 127715 Specdb::NmrOneD 127716 Specdb::NmrOneD 127717 HMDB34777 #<Reference:0x00007f093c179700> #<Reference:0x00007f093c179548> #<Reference:0x00007f093c179390> Barley Type 1 specific Hordeum vulgare 4513 Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic