1.0 2010-04-08 22:13:18 UTC 2019-11-26 03:15:12 UTC FDB017776 Glucoconringiin Isolated from Conringia orientalis (hare's ear mustard). Glucoconringiin is found in horseradish, fats and oils, and horseradish tree. 1-Thio-b-D-glucopyranose 1-[3-hydroxy-3-methyl-N-(sulfooxy)butanimidate] Glucoconringiin C11H21NO10S2 391.415 391.060687277 {[(E)-(3-hydroxy-3-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene)amino]oxy}sulfonic acid [(E)-(3-hydroxy-3-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene)amino]oxysulfonic acid 28463-28-7 CC(C)(O)C\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O InChI=1S/C11H21NO10S2/c1-11(2,17)3-6(12-22-24(18,19)20)23-10-9(16)8(15)7(14)5(4-13)21-10/h5,7-10,13-17H,3-4H2,1-2H3,(H,18,19,20)/b12-6+ DYAQCRHEYVANDL-WUXMJOGZSA-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 Tertiary alcohols 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 Tertiary alcohol logp -1.72 ALOGPS logs -1.04 ALOGPS solubility 3.58e+01 g/l ALOGPS melting_point Mp 168 dec. (K salt) logp -3.9 ChemAxon pka_strongest_acidic -3.6 ChemAxon pka_strongest_basic -0.41 ChemAxon iupac {[(E)-(3-hydroxy-3-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene)amino]oxy}sulfonic acid ChemAxon average_mass 391.415 ChemAxon mono_mass 391.060687277 ChemAxon smiles CC(C)(O)C\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O ChemAxon formula C11H21NO10S2 ChemAxon inchi InChI=1S/C11H21NO10S2/c1-11(2,17)3-6(12-22-24(18,19)20)23-10-9(16)8(15)7(14)5(4-13)21-10/h5,7-10,13-17H,3-4H2,1-2H3,(H,18,19,20)/b12-6+ ChemAxon inchikey DYAQCRHEYVANDL-WUXMJOGZSA-N ChemAxon polar_surface_area 186.34 ChemAxon refractivity 80.88 ChemAxon polarizability 36.14 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 10 ChemAxon donor_count 6 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 19352 Specdb::CMs 45817 Specdb::CMs 137377 Specdb::CMs 145111 Specdb::NmrOneD 26422 Specdb::NmrOneD 26423 Specdb::NmrOneD 26424 Specdb::NmrOneD 26425 Specdb::NmrOneD 26426 Specdb::NmrOneD 26427 Specdb::NmrOneD 26428 Specdb::NmrOneD 26429 Specdb::NmrOneD 26430 Specdb::NmrOneD 26431 Specdb::NmrOneD 26432 Specdb::NmrOneD 26433 Specdb::NmrOneD 26434 Specdb::NmrOneD 26435 Specdb::NmrOneD 26436 Specdb::NmrOneD 26437 Specdb::NmrOneD 26438 Specdb::NmrOneD 26439 Specdb::NmrOneD 26440 Specdb::NmrOneD 26441 Specdb::MsMs 80250 Specdb::MsMs 80251 Specdb::MsMs 80252 Specdb::MsMs 141069 Specdb::MsMs 141070 Specdb::MsMs 141071 Specdb::MsMs 2266866 Specdb::MsMs 2266867 Specdb::MsMs 2266868 Specdb::MsMs 3075903 Specdb::MsMs 3075904 Specdb::MsMs 3075905 HMDB38418 #<Reference:0x000055ce32c4d578> Fats and oils Unknown generic Horseradish Type 1 specific Armoracia rusticana 3704 Horseradish tree Type 1 specific Moringa oleifera 3735