1.0 2020-04-02 17:45:03 UTC 2020-04-02 17:45:04 UTC FDB097283 Glucocapparin C8H14NO9S2 332.32 332.011546963 (E)-(1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene)amino sulfate (E)-(1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene)amino sulfate C\C(S[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N/OS([O-])(=O)=O InChI=1S/C8H15NO9S2/c1-3(9-18-20(14,15)16)19-8-7(13)6(12)5(11)4(2-10)17-8/h4-8,10-13H,2H2,1H3,(H,14,15,16)/p-1/b9-3+/t4-,5+,6-,7+,8-/m0/s1 UBTOEGCOMHAXGV-GWULPDEYSA-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 logp -1.20 ALOGPS logs -0.76 ALOGPS solubility 6.03e+01 g/l ALOGPS logp -4.1 ChemAxon pka_strongest_acidic -3.7 ChemAxon pka_strongest_basic -0.45 ChemAxon iupac (E)-(1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene)amino sulfate ChemAxon average_mass 332.32 ChemAxon mono_mass 332.011546963 ChemAxon smiles C\C(S[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N/OS([O-])(=O)=O ChemAxon formula C8H14NO9S2 ChemAxon inchi InChI=1S/C8H15NO9S2/c1-3(9-18-20(14,15)16)19-8-7(13)6(12)5(11)4(2-10)17-8/h4-8,10-13H,2H2,1H3,(H,14,15,16)/p-1/b9-3+/t4-,5+,6-,7+,8-/m0/s1 ChemAxon inchikey UBTOEGCOMHAXGV-GWULPDEYSA-M ChemAxon polar_surface_area 168.94 ChemAxon refractivity 64.3 ChemAxon polarizability 28.55 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 9 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge -1 ChemAxon Specdb::MsMs 240196 Specdb::MsMs 240197 Specdb::MsMs 240198 Specdb::MsMs 242251 Specdb::MsMs 242252 Specdb::MsMs 242253 Capers Type 1 specific Capparis spinosa 65558 Horseradish Type 1 specific Armoracia rusticana 3704 Milk (Cow) Type 2 specific 38.495 117.0 0.58 uM Wasabi Type 1 specific Wasabia japonica 75806