1.0 2010-04-08 22:13:17 UTC 2025-11-19 01:58:55 UTC FDB017754 Sinalbine Isolated from mustard seed (Sinapis alba) and other crucifers. Sinalbine is found in brassicas, radish, and white mustard. Sinalbin Sinalbine Sinapinyl glucosinalbate C30H42N2O15S2 734.789 734.202660064 (2-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}ethyl)trimethylazanium (Z)-[2-(4-hydroxyphenyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino sulfate sinapine (Z)-[2-(4-hydroxyphenyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino sulfate 20196-67-2 COC1=CC(\C=C\C(=O)OCC[N+](C)(C)C)=CC(OC)=C1O.OC[C@H]1O[C@@H](S\C(=N/OS(=O)([O-])=O)CC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C16H23NO5.C14H19NO10S2/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5;16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h6-7,10-11H,8-9H2,1-5H3;1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/b;15-10-/t;9-,11-,12+,13-,14+/m.1/s1 NUXXPTJGCLKPIG-QKEJVQCISA-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 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Hydrocarbon derivatives Monocarboxylic acids and derivatives Monothioacetals Organic oxides Organic salts Organic sulfuric acids and derivatives Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Sulfenyl compounds Thioglycosides 1-hydroxy-2-unsubstituted benzenoid Alcohol Alkylglucosinolate Aromatic heteromonocyclic compound Benzenoid Glycosyl compound Hydrocarbon derivative Monocarboxylic acid or derivatives Monocyclic benzene moiety Monothioacetal Organic nitrogen compound Organic oxide Organic salt Organic sulfuric acid or derivatives Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Organosulfur compound Oxacycle Oxane Phenol Polyol Primary alcohol S-glycosyl compound Secondary alcohol Sulfenyl compound logp 0.18 ALOGPS logs -3.73 ALOGPS solubility 1.37e-01 g/l ALOGPS melting_point Mp 139° (anhyd.) logp -2.6 ChemAxon pka_strongest_acidic -3.7 ChemAxon pka_strongest_basic -0.55 ChemAxon iupac (2-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}ethyl)trimethylazanium (Z)-[2-(4-hydroxyphenyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino sulfate ChemAxon average_mass 734.789 ChemAxon mono_mass 734.202660064 ChemAxon smiles COC1=CC(\C=C\C(=O)OCC[N+](C)(C)C)=CC(OC)=C1O.OC[C@H]1O[C@@H](S\C(=N/OS(=O)([O-])=O)CC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O ChemAxon formula C30H42N2O15S2 ChemAxon inchi InChI=1S/C16H23NO5.C14H19NO10S2/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5;16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h6-7,10-11H,8-9H2,1-5H3;1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/b;15-10-/t;9-,11-,12+,13-,14+/m.1/s1 ChemAxon inchikey NUXXPTJGCLKPIG-QKEJVQCISA-N ChemAxon polar_surface_area 189.17 ChemAxon refractivity 91.01 ChemAxon polarizability 38.38 ChemAxon rotatable_bond_count 15 ChemAxon acceptor_count 10 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Brassicas Unknown generic 3705 Radish Type 1 specific Raphanus sativus 3726 White mustard Type 1 specific Sinapis alba 3728