1.0 2010-04-08 22:05:02 UTC 2025-11-18 22:32:12 UTC FDB001609 Glucoalyssin Glucoalyssin is a member of the class of compounds known as alkylglucosinolates. Alkylglucosinolates are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Glucoalyssin is soluble (in water) and an extremely strong acidic compound (based on its pKa). Glucoalyssin can be found in chinese cabbage and turnip, which makes glucoalyssin a potential biomarker for the consumption of these food products. 5-Methylsulfinylpentyl glucosinolate C13H24NO10S3 450.525 450.056233063 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-({6-methanesulfinyl-1-[(sulfonatooxy)imino]hexyl}sulfanyl)oxane-3,4,5-triol glucoalyssin 499-37-6 CS(=O)CCCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O InChI=1S/C13H25NO10S3/c1-26(19)6-4-2-3-5-9(14-24-27(20,21)22)25-13-12(18)11(17)10(16)8(7-15)23-13/h8,10-13,15-18H,2-7H2,1H3,(H,20,21,22)/p-1/t8-,10-,11+,12-,13+,26?/m1/s1 HUCGRJSHMZWRQQ-LJBAHSCYSA-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 Sulfinyl compounds Sulfoxides 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 Sulfinyl compound Sulfoxide sulfoxide logp -0.70 ALOGPS logs -1.46 ALOGPS solubility 1.62e+01 g/l ALOGPS logp -4.2 ChemAxon pka_strongest_acidic -3.6 ChemAxon pka_strongest_basic -0.38 ChemAxon iupac (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-({6-methanesulfinyl-1-[(sulfonatooxy)imino]hexyl}sulfanyl)oxane-3,4,5-triol ChemAxon average_mass 450.525 ChemAxon mono_mass 450.056233063 ChemAxon smiles CS(=O)CCCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O ChemAxon formula C13H24NO10S3 ChemAxon inchi InChI=1S/C13H25NO10S3/c1-26(19)6-4-2-3-5-9(14-24-27(20,21)22)25-13-12(18)11(17)10(16)8(7-15)23-13/h8,10-13,15-18H,2-7H2,1H3,(H,20,21,22)/p-1/t8-,10-,11+,12-,13+,26?/m1/s1 ChemAxon inchikey HUCGRJSHMZWRQQ-LJBAHSCYSA-M ChemAxon polar_surface_area 186.01 ChemAxon refractivity 97.1 ChemAxon polarizability 42.99 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 11 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge -1 ChemAxon Specdb::MsMs 101943 Specdb::MsMs 101944 Specdb::MsMs 101945 Specdb::MsMs 167646 Specdb::MsMs 167647 Specdb::MsMs 167648 Broccoli Type 1 specific Brassica oleracea var. italica 36774 4.805667 6.758 3.154 umol/g Capers Type 1 specific Capparis spinosa 65558 Chinese cabbage Type 1 specific Brassica rapa 3711 Swede Type 1 specific Brassica napus 3708 Turnip Type 1 specific Brassica rapa var. rapa 51350