1.02010-04-08 22:05:54 UTC2019-11-26 02:59:30 UTCFDB003687S-Methyl-L-cysteine sulfoxideS-methyl-l-cysteine sulfoxide, also known as methiin, (l-ala)-(R)-isomer or kale anemia factor, is a member of the class of compounds known as L-alpha-amino acids. L-alpha-amino acids are alpha amino acids which have the L-configuration of the alpha-carbon atom. S-methyl-l-cysteine sulfoxide is soluble (in water) and a moderately acidic compound (based on its pKa). S-methyl-l-cysteine sulfoxide can be found in radish and soft-necked garlic, which makes S-methyl-l-cysteine sulfoxide a potential biomarker for the consumption of these food products. C4H9NO3S151.184151.030313849(2R)-2-amino-3-methanesulfinylpropanoic acid(2R)-2-amino-3-methanesulfinylpropanoic acidCS(=O)C[C@H](N)C(O)=OInChI=1S/C4H9NO3S/c1-9(8)2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-,9?/m0/s1ZZLHPCSGGOGHFW-BUKSALPDSA-N belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.L-alpha-amino acidsOrganic compoundsOrganic acids and derivativesCarboxylic acids and derivativesAmino acids, peptides, and analoguesAliphatic acyclic compoundsAmino acidsCarbonyl compoundsCarboxylic acidsHydrocarbon derivativesMonoalkylaminesMonocarboxylic acids and derivativesOrganic oxidesOrganopnictogen compoundsSulfinyl compoundsSulfoxidesAliphatic acyclic compoundAmineAmino acidCarbonyl groupCarboxylic acidHydrocarbon derivativeL-alpha-amino acidMonocarboxylic acid or derivativesOrganic nitrogen compoundOrganic oxideOrganic oxygen compoundOrganonitrogen compoundOrganooxygen compoundOrganopnictogen compoundOrganosulfur compoundPrimary aliphatic aminePrimary amineSulfinyl compoundSulfoxidelogp-2.56logs-0.48solubility5.04e+01 g/llogp-4.6pka_strongest_acidic1.61pka_strongest_basic8.45iupac(2R)-2-amino-3-methanesulfinylpropanoic acidaverage_mass151.184mono_mass151.030313849smilesCS(=O)C[C@H](N)C(O)=OformulaC4H9NO3SinchiInChI=1S/C4H9NO3S/c1-9(8)2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-,9?/m0/s1inchikeyZZLHPCSGGOGHFW-BUKSALPDSA-Npolar_surface_area80.39refractivity34.59polarizability14.05rotatable_bond_count3acceptor_count4donor_count2physiological_charge0formal_charge0Specdb::MsMs78111Specdb::MsMs78112Specdb::MsMs78113Specdb::MsMs138378Specdb::MsMs138379Specdb::MsMs138380RadishType 1specificRaphanus sativus3726Soft-necked garlicType 1specificAllium sativum L. var. sativum4682hypocholesterolemic1016lipolytic1074