1.0 2010-04-08 22:13:17 UTC 2019-11-26 03:15:09 UTC FDB017753 Glucosinalbin Isolated from Brassica seeds. Glucosinalbin is found in many foods, some of which are white mustard, horseradish tree, american pokeweed, and brassicas. 1-Thio-b-D-glucopyranose 1-[4-hydroxy-N-(sulfooxy)benzeneethanimidate] Glucosinalbate Glucosinalbin C14H18NO10S2 424.423 424.037212181 4-[(2Z)-2-[(sulfooxy)imino]-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethyl]benzen-1-olate 4-[(2Z)-2-[(sulfooxy)imino]-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethyl]benzenolate 19253-84-0 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/C14H19NO10S2/c16-6-9-11(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/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/p-1/b15-10-/t9-,11-,12+,13-,14+/m1/s1 WWBNBPSEKLOHJU-RFEZBLSLSA-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 Aromatic heteromonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives 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 1-hydroxy-2-unsubstituted benzenoid Alcohol Alkylglucosinolate Aromatic heteromonocyclic compound Benzenoid Glycosyl compound Hydrocarbon derivative Monocyclic benzene moiety Monothioacetal Organic anion Organic nitrogen compound Organic oxide 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 -1.38 ALOGPS logs -1.79 ALOGPS solubility 7.17e+00 g/l ALOGPS melting_point Mp 191-192° (tetramethylammonium salt) logp -2.6 ChemAxon pka_strongest_acidic -3.7 ChemAxon pka_strongest_basic -0.55 ChemAxon iupac 4-[(2Z)-2-[(sulfooxy)imino]-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethyl]benzen-1-olate ChemAxon average_mass 424.423 ChemAxon mono_mass 424.037212181 ChemAxon smiles 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 C14H18NO10S2 ChemAxon inchi InChI=1S/C14H19NO10S2/c16-6-9-11(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/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/p-1/b15-10-/t9-,11-,12+,13-,14+/m1/s1 ChemAxon inchikey WWBNBPSEKLOHJU-RFEZBLSLSA-M ChemAxon polar_surface_area 189.17 ChemAxon refractivity 102.68 ChemAxon polarizability 38.22 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 10 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge -1 ChemAxon Specdb::MsMs 48534 Specdb::MsMs 48535 Specdb::MsMs 48536 Specdb::MsMs 171531 Specdb::MsMs 171532 Specdb::MsMs 171533 HMDB38401 #<Reference:0x000055ce31f59dd0> American pokeweed Type 1 specific Phytolacca americana 3527 Brassicas Unknown generic 3705 Broccoli Type 1 specific Brassica oleracea var. italica 36774 Capers Type 1 specific Capparis spinosa 65558 Garden cress Type 1 specific Lepidium sativum 33125 Horseradish tree Type 1 specific Moringa oleifera 3735 Radish Type 1 specific Raphanus sativus 3726 Watercress Type 1 specific Rorippa nasturtium-aquaticum 135518 White mustard Type 1 specific Sinapis alba 3728