1.0 2010-04-08 22:10:07 UTC 2019-11-26 03:06:36 UTC FDB012344 (3R)-3,4-Dihydroxy-3-(hydroxymethyl)butanenitrile 4-glucoside Constituent of barley (Hordeum vulgare). (3R)-3,4-Dihydroxy-3-(hydroxymethyl)butanenitrile 4-glucoside is found in barley and cereals and cereal products. (3R)-3,4-Dihydroxy-3-(hydroxymethyl)butanenitrile 4-glucoside (3R)-3,4-Dihydroxy-3-(hydroxymethyl)butanenitrile 4-O-b-D-glucopyranoside C11H19NO8 293.2705 293.111066589 3,4-dihydroxy-3-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)butanenitrile 3,4-dihydroxy-3-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)butanenitrile 148965-97-3 OCC1OC(OCC(O)(CO)CC#N)C(O)C(O)C1O InChI=1S/C11H19NO8/c12-2-1-11(18,4-14)5-19-10-9(17)8(16)7(15)6(3-13)20-10/h6-10,13-18H,1,3-5H2 NYBBODHIFBLFMJ-UHFFFAOYSA-N belongs to the class of organic compounds known as glycosylglycerols. These are glycerolipids structurally characterized by the presence of one or more sugar residues attached to glycerol via a glycosidic linkage. Glycosylglycerols Organic compounds Lipids and lipid-like molecules Glycerolipids Glycosylglycerols Aliphatic heteromonocyclic compounds Acetals Alkyl glycosides Fatty acyl glycosides of mono- and disaccharides Hexoses Hydrocarbon derivatives Nitriles O-glycosyl compounds Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Tertiary alcohols Acetal Alcohol Aliphatic heteromonocyclic compound Alkyl glycoside Carbonitrile Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Glycosyl compound Glycosylglycerol Hexose monosaccharide Hydrocarbon derivative Monosaccharide Nitrile O-glycosyl compound Organic nitrogen compound Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Tertiary alcohol logp -1.89 ALOGPS logs -0.67 ALOGPS solubility 6.29e+01 g/l ALOGPS logp -3.9 ChemAxon pka_strongest_acidic 12.08 ChemAxon pka_strongest_basic -3 ChemAxon iupac 3,4-dihydroxy-3-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)butanenitrile ChemAxon average_mass 293.2705 ChemAxon mono_mass 293.111066589 ChemAxon smiles OCC1OC(OCC(O)(CO)CC#N)C(O)C(O)C1O ChemAxon formula C11H19NO8 ChemAxon inchi InChI=1S/C11H19NO8/c12-2-1-11(18,4-14)5-19-10-9(17)8(16)7(15)6(3-13)20-10/h6-10,13-18H,1,3-5H2 ChemAxon inchikey NYBBODHIFBLFMJ-UHFFFAOYSA-N ChemAxon polar_surface_area 163.63 ChemAxon refractivity 62.58 ChemAxon polarizability 27.71 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 9 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 25732 Specdb::CMs 43697 Specdb::CMs 135026 Specdb::CMs 142760 Specdb::MsMs 91461 Specdb::MsMs 91462 Specdb::MsMs 91463 Specdb::MsMs 154851 Specdb::MsMs 154852 Specdb::MsMs 154853 Specdb::MsMs 2355447 Specdb::MsMs 2355448 Specdb::MsMs 2355449 Specdb::MsMs 2606812 Specdb::MsMs 2606813 Specdb::MsMs 2606814 Specdb::NmrOneD 124418 Specdb::NmrOneD 124419 Specdb::NmrOneD 124420 Specdb::NmrOneD 124421 Specdb::NmrOneD 124422 Specdb::NmrOneD 124423 Specdb::NmrOneD 124424 Specdb::NmrOneD 124425 Specdb::NmrOneD 124426 Specdb::NmrOneD 124427 Specdb::NmrOneD 124428 Specdb::NmrOneD 124429 Specdb::NmrOneD 124430 Specdb::NmrOneD 124431 Specdb::NmrOneD 124432 Specdb::NmrOneD 124433 Specdb::NmrOneD 124434 Specdb::NmrOneD 124435 Specdb::NmrOneD 124436 Specdb::NmrOneD 124437 HMDB34085 #<Reference:0x000055ce3213a118> Barley Type 1 specific Hordeum vulgare 4513 Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic