1.0 2010-04-08 22:06:12 UTC 2025-11-18 22:55:56 UTC FDB004333 2-Propenyl glucosinolate 2-propenyl glucosinolate, also known as sinigrin, monopotassium salt or myronate, is a member of the class of compounds known as alkylglucosinolates. Alkylglucosinolates are organic compounds containing a glucosinolate moiety that carries an alkyl chain. 2-propenyl glucosinolate is soluble (in water) and an extremely strong acidic compound (based on its pKa). 2-propenyl glucosinolate can be found in brussel sprouts, which makes 2-propenyl glucosinolate a potential biomarker for the consumption of this food product. C10H17NO9S2 359.36 359.034473479 {[(1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}but-3-en-1-ylidene)amino]oxy}sulfonic acid [(1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}but-3-en-1-ylidene)amino]oxysulfonic acid 3952-98-5 [H][C@]1(CO)O[C@@]([H])(SC(CC=C)=NOS(O)(=O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/t5-,7-,8+,9-,10+/m1/s1 PHZOWSSBXJXFOR-HOQQJHGQSA-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 Aliphatic heteromonocyclic compounds 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 Aliphatic heteromonocyclic compound Alkylglucosinolate Glycosyl compound Hydrocarbon derivative 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 Glucosinolates derived from methionine alkenylglucosinolic acid logp -1.73 ALOGPS logs -1.20 ALOGPS solubility 2.26e+01 g/l ALOGPS logp -3.2 ChemAxon pka_strongest_acidic -3.6 ChemAxon pka_strongest_basic -0.49 ChemAxon iupac {[(1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}but-3-en-1-ylidene)amino]oxy}sulfonic acid ChemAxon average_mass 359.36 ChemAxon mono_mass 359.034473479 ChemAxon smiles [H][C@]1(CO)O[C@@]([H])(SC(CC=C)=NOS(O)(=O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O ChemAxon formula C10H17NO9S2 ChemAxon inchi InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/t5-,7-,8+,9-,10+/m1/s1 ChemAxon inchikey PHZOWSSBXJXFOR-HOQQJHGQSA-N ChemAxon polar_surface_area 166.11 ChemAxon refractivity 74.7 ChemAxon polarizability 32.27 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 105138 Specdb::MsMs 105139 Specdb::MsMs 105140 Specdb::MsMs 171579 Specdb::MsMs 171580 Specdb::MsMs 171581 Brussel sprouts Type 1 specific Brassica oleracea var. gemmifera 178616