1.0 2010-04-08 22:13:17 UTC 2025-11-19 01:59:42 UTC FDB017766 4-Hydroxyglucobrassicin 4-hydroxyglucobrassicin is a member of the class of compounds known as alkylglucosinolates. Alkylglucosinolates are organic compounds containing a glucosinolate moiety that carries an alkyl chain. 4-hydroxyglucobrassicin is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). 4-hydroxyglucobrassicin can be found in a number of food items such as broccoli, cabbage, chinese cabbage, and swede, which makes 4-hydroxyglucobrassicin a potential biomarker for the consumption of these food products. 1-Thio-b-D-glucopyranose 1-[4-hydroxy-N-(sulfooxy)-1H-indole-3-ethanimidate], 9CI 4-Hydroxyglucobrassicin C16H20N2O10S2 464.467 464.05593625 {[(Z)-[2-(4-hydroxy-1H-indol-3-yl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxy}sulfonic acid [(Z)-[2-(4-hydroxy-1H-indol-3-yl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxysulfonic acid 83327-20-2 OCC1OC(S\C(CC2=CNC3=CC=CC(O)=C23)=N/OS(O)(=O)=O)C(O)C(O)C1O InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/b18-11- CSMYCLLHRFFFLG-WQRHYEAKSA-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 Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3-alkylindoles Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Hydroxyindoles Monothioacetals Organic oxides Organic sulfuric acids and derivatives Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Substituted pyrroles Sulfenyl compounds Thioglycosides 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3-alkylindole Alcohol Alkylglucosinolate Aromatic heteropolycyclic compound Azacycle Benzenoid Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyindole Indole Indole or derivatives Monothioacetal Organic nitrogen compound Organic oxide Organic sulfuric acid or derivatives Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Organosulfur compound Oxacycle Oxane Polyol Primary alcohol Pyrrole S-glycosyl compound Secondary alcohol Substituted pyrrole Sulfenyl compound logp -1.11 ALOGPS logs -2.25 ALOGPS solubility 2.61e+00 g/l ALOGPS logp -2.4 ChemAxon pka_strongest_acidic -3.5 ChemAxon pka_strongest_basic -0.41 ChemAxon iupac {[(Z)-[2-(4-hydroxy-1H-indol-3-yl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxy}sulfonic acid ChemAxon average_mass 464.467 ChemAxon mono_mass 464.05593625 ChemAxon smiles OCC1OC(S\C(CC2=CNC3=CC=CC(O)=C23)=N/OS(O)(=O)=O)C(O)C(O)C1O ChemAxon formula C16H20N2O10S2 ChemAxon inchi InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/b18-11- ChemAxon inchikey CSMYCLLHRFFFLG-WQRHYEAKSA-N ChemAxon polar_surface_area 202.13 ChemAxon refractivity 103.21 ChemAxon polarizability 42.88 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 10 ChemAxon donor_count 7 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 96321 Specdb::MsMs 96322 Specdb::MsMs 96323 Specdb::MsMs 160773 Specdb::MsMs 160774 Specdb::MsMs 160775 Specdb::MsMs 3606227 Specdb::MsMs 3606228 Specdb::MsMs 3606229 Specdb::MsMs 3606230 Specdb::MsMs 3606231 Specdb::MsMs 3606232 Broccoli Type 1 specific Brassica oleracea var. italica 36774 28.177333 35.299 19.972 umol/g Brussel sprouts Type 1 specific Brassica oleracea var. gemmifera 178616 Cabbage Type 1 specific Brassica oleracea var. capitata 3716 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 Kale Type 1 specific Brassica napus var. pabularia Mustard Type 2 specific Swede Type 1 specific Brassica napus 3708 Turnip Type 1 specific Brassica rapa var. rapa 51350 Watercress Type 1 specific Rorippa nasturtium-aquaticum 135518 White cabbage Type 1 specific Brassica oleracea L. var. capitata L. f. alba DC. Quinone-reductase inducer 1277