1.0 2010-04-08 22:04:59 UTC 2025-11-18 22:31:40 UTC FDB001495 Glucolepidiin Glucolepidiin, also known as ethyl 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. Glucolepidiin is soluble (in water) and an extremely strong acidic compound (based on its pKa). Glucolepidiin can be found in garden cress, horseradish, and radish, which makes glucolepidiin a potential biomarker for the consumption of these food products. Ethyl glucosinolate C9H17NO9S2 347.363 347.034472527 {[(1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene)amino]oxy}sulfonic acid [(1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene)amino]oxysulfonic acid 363599-81-9 CCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS(O)(=O)=O InChI=1S/C9H17NO9S2/c1-2-5(10-19-21(15,16)17)20-9-8(14)7(13)6(12)4(3-11)18-9/h4,6-9,11-14H,2-3H2,1H3,(H,15,16,17)/t4-,6-,7+,8-,9+/m1/s1 ZPFWVYNZDHOONR-GXHGQEQLSA-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 Glucosinolates derived from alanine glucosinolate logp -1.74 ALOGPS logs -1.06 ALOGPS solubility 3.04e+01 g/l ALOGPS logp -3.4 ChemAxon pka_strongest_acidic -3.7 ChemAxon pka_strongest_basic -0.44 ChemAxon iupac {[(1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene)amino]oxy}sulfonic acid ChemAxon average_mass 347.363 ChemAxon mono_mass 347.034472527 ChemAxon smiles CCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS(O)(=O)=O ChemAxon formula C9H17NO9S2 ChemAxon inchi InChI=1S/C9H17NO9S2/c1-2-5(10-19-21(15,16)17)20-9-8(14)7(13)6(12)4(3-11)18-9/h4,6-9,11-14H,2-3H2,1H3,(H,15,16,17)/t4-,6-,7+,8-,9+/m1/s1 ChemAxon inchikey ZPFWVYNZDHOONR-GXHGQEQLSA-N ChemAxon polar_surface_area 166.11 ChemAxon refractivity 70.05 ChemAxon polarizability 31.03 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 49161 Specdb::MsMs 49162 Specdb::MsMs 49163 Specdb::MsMs 140337 Specdb::MsMs 140338 Specdb::MsMs 140339 Specdb::MsMs 3597580 Specdb::MsMs 3597581 Specdb::MsMs 3597582 Specdb::MsMs 3597583 Specdb::MsMs 3597584 Specdb::MsMs 3597585 Garden cress Type 1 specific Lepidium sativum 33125 Horseradish Type 1 specific Armoracia rusticana 3704 Radish Type 1 specific Raphanus sativus 3726