1.0 2010-04-08 22:13:17 UTC 2019-11-26 03:15:12 UTC FDB017770 Gluconapoleiferin Gluconapoleiferin is a member of the class of compounds known as alkylglucosinolates. Alkylglucosinolates are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Gluconapoleiferin is soluble (in water) and an extremely strong acidic compound (based on its pKa). Gluconapoleiferin can be found in a number of food items such as swede, broccoli, chinese cabbage, and turnip, which makes gluconapoleiferin a potential biomarker for the consumption of these food products. 1-Thio-b-D-glucopyranose 1-[3-hydroxy-N-(sulfooxy)-5-hexenimidate], 9CI Gluconapoleiferin C12H21NO10S2 403.426 403.060687277 {[(E)-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hex-5-en-1-ylidene)amino]oxy}sulfonic acid [(E)-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hex-5-en-1-ylidene)amino]oxysulfonic acid 19764-03-5 OCC1OC(S\C(CC(O)CC=C)=N\OS(O)(=O)=O)C(O)C(O)C1O InChI=1S/C12H21NO10S2/c1-2-3-6(15)4-8(13-23-25(19,20)21)24-12-11(18)10(17)9(16)7(5-14)22-12/h2,6-7,9-12,14-18H,1,3-5H2,(H,19,20,21)/b13-8+ ZEGLQSKFSKZGRO-MDWZMJQESA-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 -1.74 ALOGPS logs -1.16 ALOGPS solubility 2.78e+01 g/l ALOGPS logp -3.5 ChemAxon pka_strongest_acidic -3.5 ChemAxon pka_strongest_basic -0.38 ChemAxon iupac {[(E)-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hex-5-en-1-ylidene)amino]oxy}sulfonic acid ChemAxon average_mass 403.426 ChemAxon mono_mass 403.060687277 ChemAxon smiles OCC1OC(S\C(CC(O)CC=C)=N\OS(O)(=O)=O)C(O)C(O)C1O ChemAxon formula C12H21NO10S2 ChemAxon inchi InChI=1S/C12H21NO10S2/c1-2-3-6(15)4-8(13-23-25(19,20)21)24-12-11(18)10(17)9(16)7(5-14)22-12/h2,6-7,9-12,14-18H,1,3-5H2,(H,19,20,21)/b13-8+ ChemAxon inchikey ZEGLQSKFSKZGRO-MDWZMJQESA-N ChemAxon polar_surface_area 186.34 ChemAxon refractivity 85.41 ChemAxon polarizability 37.46 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 10 ChemAxon donor_count 6 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 50271 Specdb::MsMs 50272 Specdb::MsMs 50273 Specdb::MsMs 110697 Specdb::MsMs 110698 Specdb::MsMs 110699 Specdb::MsMs 3606239 Specdb::MsMs 3606240 Specdb::MsMs 3606241 Specdb::MsMs 3606242 Specdb::MsMs 3606243 Specdb::MsMs 3606244 Broccoli Type 1 specific Brassica oleracea var. italica 36774 Capers Type 1 specific Capparis spinosa 65558 Cauliflower Type 1 specific Brassica oleracea var. botrytis 3715 Chinese cabbage Type 1 specific Brassica rapa 3711 Chinese mustard Type 1 specific Brassica juncea 3707 Horseradish Type 1 specific Armoracia rusticana 3704 Kale Type 1 specific Brassica napus var. pabularia Rocket salad Type 1 specific Eruca vesicaria 180536 Rocket salad (ssp.) Type 1 specific Eruca vesicaria ssp. sativa 29727 Swede Type 1 specific Brassica napus 3708 Turnip Type 1 specific Brassica rapa var. rapa 51350