1.0 2010-04-08 22:05:03 UTC 2019-11-26 02:56:37 UTC FDB001626 2-Hydroxyethyl glucosinolate 2-hydroxyethyl glucosinolate is a member of the class of compounds known as alkylglucosinolates. Alkylglucosinolates are organic compounds containing a glucosinolate moiety that carries an alkyl chain. 2-hydroxyethyl glucosinolate is soluble (in water) and an extremely strong acidic compound (based on its pKa). 2-hydroxyethyl glucosinolate can be found in capers, which makes 2-hydroxyethyl glucosinolate a potential biomarker for the consumption of this food product. C9H17NO10S2 363.362 363.029387149 {[(Z)-(3-hydroxy-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene)amino]oxy}sulfonic acid [(Z)-(3-hydroxy-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene)amino]oxysulfonic acid OCC\C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C9H17NO10S2/c11-2-1-5(10-20-22(16,17)18)21-9-8(15)7(14)6(13)4(3-12)19-9/h4,6-9,11-15H,1-3H2,(H,16,17,18)/b10-5-/t4-,6-,7+,8-,9+/m1/s1 RFCSADBEYPEEKD-XLKLPJSCSA-N belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Alkylglucosinolates Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aliphatic heteromonocyclic compounds Hydrocarbon derivatives Monothioacetals Organic oxides Organic sulfuric acids and derivatives Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Sulfenyl compounds Thioglycosides Alcohol Aliphatic heteromonocyclic compound Alkylglucosinolate Glycosyl compound Hydrocarbon derivative Monothioacetal Organic nitrogen compound Organic oxide Organic sulfuric acid or derivatives Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Organosulfur compound Oxacycle Oxane Polyol Primary alcohol S-glycosyl compound Secondary alcohol Sulfenyl compound logp -2.02 ALOGPS logs -0.89 ALOGPS solubility 4.64e+01 g/l ALOGPS logp -4.7 ChemAxon pka_strongest_acidic -3.7 ChemAxon pka_strongest_basic -0.55 ChemAxon iupac {[(Z)-(3-hydroxy-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene)amino]oxy}sulfonic acid ChemAxon average_mass 363.362 ChemAxon mono_mass 363.029387149 ChemAxon smiles OCC\C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ChemAxon formula C9H17NO10S2 ChemAxon inchi InChI=1S/C9H17NO10S2/c11-2-1-5(10-20-22(16,17)18)21-9-8(15)7(14)6(13)4(3-12)19-9/h4,6-9,11-15H,1-3H2,(H,16,17,18)/b10-5-/t4-,6-,7+,8-,9+/m1/s1 ChemAxon inchikey RFCSADBEYPEEKD-XLKLPJSCSA-N ChemAxon polar_surface_area 186.34 ChemAxon refractivity 71.83 ChemAxon polarizability 31.42 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 10 ChemAxon donor_count 6 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 97107 Specdb::MsMs 97108 Specdb::MsMs 97109 Specdb::MsMs 161757 Specdb::MsMs 161758 Specdb::MsMs 161759 Specdb::MsMs 3597872 Specdb::MsMs 3597873 Specdb::MsMs 3597874 Specdb::MsMs 3597875 Specdb::MsMs 3597876 Specdb::MsMs 3597877 Capers Type 1 specific Capparis spinosa 65558