1.0 2010-04-08 22:13:18 UTC 2019-11-26 03:15:12 UTC FDB017777 Glucotropaeolin Isolated from seeds of Tropaeolum majus (garden nasturtium), Lepidium sativum (garden cress) and other crucifers. Glucotropaeolin is found in many foods, some of which are brassicas, horseradish, papaya, and white mustard. 1-Thio-b-D-glucopyranose 1-[N-(sulfooxy)benzenethanimidate], 9CI Benzylglucosinolate Glucotropaeolin Glucotropeolin Phenylmethyl glucosinolate Tropaeolin C14H19NO9S2 409.432 409.050122591 {[(E)-(2-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene)amino]oxy}sulfonic acid [(E)-(2-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene)amino]oxysulfonic acid 499-26-3 OCC1OC(S\C(CC2=CC=CC=C2)=N\OS(O)(=O)=O)C(O)C(O)C1O InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/b15-10+ QQGLQYQXUKHWPX-XNTDXEJSSA-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 heteromonocyclic compounds Benzene and substituted derivatives 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 Alkylglucosinolate Aromatic heteromonocyclic compound Benzenoid Glycosyl compound Hydrocarbon derivative Monocyclic benzene moiety 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 logp -1.35 ALOGPS logs -1.98 ALOGPS solubility 4.31e+00 g/l ALOGPS logp -2.2 ChemAxon pka_strongest_acidic -3.5 ChemAxon pka_strongest_basic -0.41 ChemAxon iupac {[(E)-(2-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene)amino]oxy}sulfonic acid ChemAxon average_mass 409.432 ChemAxon mono_mass 409.050122591 ChemAxon smiles OCC1OC(S\C(CC2=CC=CC=C2)=N\OS(O)(=O)=O)C(O)C(O)C1O ChemAxon formula C14H19NO9S2 ChemAxon inchi InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/b15-10+ ChemAxon inchikey QQGLQYQXUKHWPX-XNTDXEJSSA-N ChemAxon polar_surface_area 166.11 ChemAxon refractivity 90.15 ChemAxon polarizability 38.43 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22880 Specdb::CMs 45818 Specdb::MsMs 45780 Specdb::MsMs 45781 Specdb::MsMs 45782 Specdb::MsMs 125943 Specdb::MsMs 125944 Specdb::MsMs 125945 HMDB38419 17127 #<Reference:0x000055ce2da826f8> Brassicas Unknown generic 3705 Cabbage Type 1 specific Brassica oleracea var. capitata 3716 Garden cress Type 1 specific Lepidium sativum 33125 Green vegetables Unknown generic Horseradish Type 1 specific Armoracia rusticana 3704 Horseradish tree Type 1 specific Moringa oleifera 3735 Papaya Type 1 specific Carica papaya 3649 Radish Type 1 specific Raphanus sativus 3726 Watercress Type 1 specific Rorippa nasturtium-aquaticum 135518 White cabbage Type 1 specific Brassica oleracea L. var. capitata L. f. alba DC. White mustard Type 1 specific Sinapis alba 3728