1.0 2010-04-08 22:04:59 UTC 2025-11-18 22:31:40 UTC FDB001496 Glucoputranjivin Glucoputranjivin is a member of the class of compounds known as alkylglucosinolates. Alkylglucosinolates are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Glucoputranjivin is soluble (in water) and an extremely strong acidic compound (based on its pKa). Glucoputranjivin can be found in a number of food items such as wasabi, white mustard, chinese mustard, and horseradish, which makes glucoputranjivin a potential biomarker for the consumption of these food products. 1-Methylethyl glucosinolate isopropyl glucosinolate C10H18NO9S2 360.381 360.042297559 (2-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene)amino sulfate glucoputranjivin 18432-16-1 CC(C)C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O InChI=1S/C10H19NO9S2/c1-4(2)9(11-20-22(16,17)18)21-10-8(15)7(14)6(13)5(3-12)19-10/h4-8,10,12-15H,3H2,1-2H3,(H,16,17,18)/p-1/t5-,6-,7+,8-,10+/m1/s1 WGIQZGDVCQDPTG-GBMPTNJUSA-M 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 anions 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 anion 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 alkylglucosinolate logp -0.83 ALOGPS logs -1.16 ALOGPS solubility 2.65e+01 g/l ALOGPS logp -2.8 ChemAxon pka_strongest_acidic -3.6 ChemAxon pka_strongest_basic -0.43 ChemAxon iupac (2-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene)amino sulfate ChemAxon average_mass 360.381 ChemAxon mono_mass 360.042297559 ChemAxon smiles CC(C)C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O ChemAxon formula C10H18NO9S2 ChemAxon inchi InChI=1S/C10H19NO9S2/c1-4(2)9(11-20-22(16,17)18)21-10-8(15)7(14)6(13)5(3-12)19-10/h4-8,10,12-15H,3H2,1-2H3,(H,16,17,18)/p-1/t5-,6-,7+,8-,10+/m1/s1 ChemAxon inchikey WGIQZGDVCQDPTG-GBMPTNJUSA-M ChemAxon polar_surface_area 168.94 ChemAxon refractivity 73.5 ChemAxon polarizability 32.49 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 10 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge -1 ChemAxon Specdb::MsMs 99471 Specdb::MsMs 99472 Specdb::MsMs 99473 Specdb::MsMs 164610 Specdb::MsMs 164611 Specdb::MsMs 164612 5414 Brussel sprouts Type 1 specific Brassica oleracea var. gemmifera 178616 Chinese mustard Type 1 specific Brassica juncea 3707 Horseradish Type 1 specific Armoracia rusticana 3704 Horseradish tree Type 1 specific Moringa oleifera 3735 Radish Type 1 specific Raphanus sativus 3726 Wasabi Type 1 specific Wasabia japonica 75806 White mustard Type 1 specific Sinapis alba 3728