1.0 2010-04-08 22:13:17 UTC 2025-11-19 01:59:17 UTC FDB017759 Glucoibervirin Glucoibervirin is a member of the class of compounds known as alkylglucosinolates. Alkylglucosinolates are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Glucoibervirin is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). Glucoibervirin can be found in a number of food items such as rocket salad (sspecies), chinese mustard, kohlrabi, and chinese cabbage, which makes glucoibervirin a potential biomarker for the consumption of these food products. 1-Thio-b-D-glucopyranose 1-[4-(methythio)-N-(sulfooxy)butanimidate], 9CI Glucoiberverin Glucoibervirin C11H21NO9S3 407.481 407.037843345 {[(E)-[4-(methylsulfanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene]amino]oxy}sulfonic acid [(E)-[4-(methylsulfanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene]amino]oxysulfonic acid 26888-03-9 CSCCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+ ZCZCVJVUJGULMO-KPKJPENVSA-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 -1.47 ALOGPS logs -1.78 ALOGPS solubility 6.77e+00 g/l ALOGPS logp -2.6 ChemAxon pka_strongest_acidic -3.5 ChemAxon pka_strongest_basic -0.28 ChemAxon iupac {[(E)-[4-(methylsulfanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene]amino]oxy}sulfonic acid ChemAxon average_mass 407.481 ChemAxon mono_mass 407.037843345 ChemAxon smiles CSCCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O ChemAxon formula C11H21NO9S3 ChemAxon inchi InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+ ChemAxon inchikey ZCZCVJVUJGULMO-KPKJPENVSA-N ChemAxon polar_surface_area 166.11 ChemAxon refractivity 87.26 ChemAxon polarizability 38.71 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 97653 Specdb::MsMs 97654 Specdb::MsMs 97655 Specdb::MsMs 162411 Specdb::MsMs 162412 Specdb::MsMs 162413 Specdb::MsMs 3606224 Specdb::MsMs 3606225 Specdb::MsMs 3606226 Specdb::MsMs 3607570 Specdb::MsMs 3607571 Specdb::MsMs 3607572 Broccoli Type 1 specific Brassica oleracea var. italica 36774 2.0374 2.0374 2.0374 umol/g Brussel sprouts Type 1 specific Brassica oleracea var. gemmifera 178616 Cabbage Type 1 specific Brassica oleracea var. capitata 3716 Cauliflower Type 1 specific Brassica oleracea var. botrytis 3715 14.75 14.75 14.75 mg/100 g Chinese cabbage Type 1 specific Brassica rapa 3711 Chinese mustard Type 1 specific Brassica juncea 3707 Common cabbage Type 1 specific Brassica oleracea 3712 Horseradish Type 1 specific Armoracia rusticana 3704 Kohlrabi Type 1 specific Brassica oleracea var. gongylodes 109379 Rocket salad (ssp.) Type 1 specific Eruca vesicaria ssp. sativa 29727 Savoy cabbage Type 1 specific Brassica oleracea var. sabauda 1216010 White cabbage Type 1 specific Brassica oleracea L. var. capitata L. f. alba DC. White mustard Type 1 specific Sinapis alba 3728