1.0 2010-04-08 22:13:17 UTC 2019-11-26 03:15:11 UTC FDB017762 2-(Methylthio)ethyl glucosinolate Present in horseradish (Armoracia lapathifolia). 2-(Methylthio)ethyl glucosinolate is found in horseradish and brassicas. 1-Thio-b-D-glucopyranose 1-[3-(methylthio)-N-(sulfooxy)propanimidate], 9CI Glucoviorylin C10H19NO9S3 393.454 393.022193281 {[(E)-[3-(methylsulfanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene]amino]oxy}sulfonic acid [(E)-[3-(methylsulfanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene]amino]oxysulfonic acid 27303-30-6 CSCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O InChI=1S/C10H19NO9S3/c1-21-3-2-6(11-20-23(16,17)18)22-10-9(15)8(14)7(13)5(4-12)19-10/h5,7-10,12-15H,2-4H2,1H3,(H,16,17,18)/b11-6+ ZQKUEDRZCDZXIY-IZZDOVSWSA-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 Dialkylthioethers 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 Dialkylthioether 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 Thioether logp -1.61 ALOGPS logs -1.54 ALOGPS solubility 1.14e+01 g/l ALOGPS logp -3 ChemAxon pka_strongest_acidic -3.6 ChemAxon pka_strongest_basic -0.36 ChemAxon iupac {[(E)-[3-(methylsulfanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene]amino]oxy}sulfonic acid ChemAxon average_mass 393.454 ChemAxon mono_mass 393.022193281 ChemAxon smiles CSCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O ChemAxon formula C10H19NO9S3 ChemAxon inchi InChI=1S/C10H19NO9S3/c1-21-3-2-6(11-20-23(16,17)18)22-10-9(15)8(14)7(13)5(4-12)19-10/h5,7-10,12-15H,2-4H2,1H3,(H,16,17,18)/b11-6+ ChemAxon inchikey ZQKUEDRZCDZXIY-IZZDOVSWSA-N ChemAxon polar_surface_area 166.11 ChemAxon refractivity 82.51 ChemAxon polarizability 36.82 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 80772 Specdb::MsMs 80773 Specdb::MsMs 80774 Specdb::MsMs 141726 Specdb::MsMs 141727 Specdb::MsMs 141728 Specdb::MsMs 2827485 Specdb::MsMs 2827486 Specdb::MsMs 2827487 Specdb::MsMs 2851795 Specdb::MsMs 2851796 Specdb::MsMs 2851797 Specdb::CMs 11929 Specdb::CMs 45807 Specdb::CMs 156398 Specdb::NmrOneD 26222 Specdb::NmrOneD 26223 Specdb::NmrOneD 26224 Specdb::NmrOneD 26225 Specdb::NmrOneD 26226 Specdb::NmrOneD 26227 Specdb::NmrOneD 26228 Specdb::NmrOneD 26229 Specdb::NmrOneD 26230 Specdb::NmrOneD 26231 Specdb::NmrOneD 26232 Specdb::NmrOneD 26233 Specdb::NmrOneD 26234 Specdb::NmrOneD 26235 Specdb::NmrOneD 26236 Specdb::NmrOneD 26237 Specdb::NmrOneD 26238 Specdb::NmrOneD 26239 Specdb::NmrOneD 26240 Specdb::NmrOneD 26241 HMDB38408 #<Reference:0x000055ce31e9c820> Brassicas Unknown generic 3705 Horseradish Type 1 specific Armoracia rusticana 3704