1.0 2010-04-08 22:04:57 UTC 2019-11-26 02:56:27 UTC FDB001409 5-Hydroxyglucobrassicin 5-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. 5-hydroxyglucobrassicin is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). 5-hydroxyglucobrassicin can be found in broccoli, cauliflower, and kohlrabi, which makes 5-hydroxyglucobrassicin a potential biomarker for the consumption of these food products. 5-Hydroxy-3-indolylmethylglucosinolate C16H20N2O10S2 464.467 464.05593625 {[(Z)-[2-(5-hydroxy-1H-indol-3-yl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxy}sulfonic acid [(Z)-[2-(5-hydroxy-1H-indol-3-yl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxysulfonic acid 87592-99-2 OC[C@H]1O[C@@H](S\C(=N/OS(O)(=O)=O)CC2=CNC3=CC=C(O)C=C23)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C16H20N2O10S2/c19-6-11-13(21)14(22)15(23)16(27-11)29-12(18-28-30(24,25)26)3-7-5-17-10-2-1-8(20)4-9(7)10/h1-2,4-5,11,13-17,19-23H,3,6H2,(H,24,25,26)/b18-12-/t11-,13-,14+,15-,16+/m1/s1 SNGNIBNFTIUEHD-PIAXYHQTSA-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 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 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 -2.33 ALOGPS solubility 2.19e+00 g/l ALOGPS logp -2.4 ChemAxon pka_strongest_acidic -3.6 ChemAxon pka_strongest_basic -0.44 ChemAxon iupac {[(Z)-[2-(5-hydroxy-1H-indol-3-yl)-1-{[(2S,3R,4S,5S,6R)-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 OC[C@H]1O[C@@H](S\C(=N/OS(O)(=O)=O)CC2=CNC3=CC=C(O)C=C23)[C@H](O)[C@@H](O)[C@@H]1O ChemAxon formula C16H20N2O10S2 ChemAxon inchi InChI=1S/C16H20N2O10S2/c19-6-11-13(21)14(22)15(23)16(27-11)29-12(18-28-30(24,25)26)3-7-5-17-10-2-1-8(20)4-9(7)10/h1-2,4-5,11,13-17,19-23H,3,6H2,(H,24,25,26)/b18-12-/t11-,13-,14+,15-,16+/m1/s1 ChemAxon inchikey SNGNIBNFTIUEHD-PIAXYHQTSA-N ChemAxon polar_surface_area 202.13 ChemAxon refractivity 103.21 ChemAxon polarizability 42.6 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 10 ChemAxon donor_count 7 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 107322 Specdb::MsMs 107323 Specdb::MsMs 107324 Specdb::MsMs 174279 Specdb::MsMs 174280 Specdb::MsMs 174281 Specdb::MsMs 3597247 Specdb::MsMs 3597248 Specdb::MsMs 3597249 Specdb::MsMs 3597250 Specdb::MsMs 3597251 Specdb::MsMs 3597252 Broccoli Type 1 specific Brassica oleracea var. italica 36774 Cauliflower Type 1 specific Brassica oleracea var. botrytis 3715 Kohlrabi Type 1 specific Brassica oleracea var. gongylodes 109379