1.02010-04-08 22:14:38 UTC2019-11-26 03:17:57 UTCFDB019871Methionine sulfoneS-dioxymethionine, also known as (S)-amino-4-(methylsulphonyl)butyric acid or methionine sulfone, 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-dioxymethionine is soluble (in water) and a moderately acidic compound (based on its pKa). S-dioxymethionine can be found in garden onion, which makes S-dioxymethionine a potential biomarker for the consumption of this food product. (2S)-2-Amino-4-methylsulfonylbutanoic acid(S)-2-Amino-4-(methylsulfonyl)butanoic acid(S)-2-Amino-4-methanesulfonyl-butyric acid(S)-Amino-4-(methylsulphonyl)butyric acidL-2-Amino-4-(methylsulfonyl)butanoic acidL-Methionine sulfoneS-DioxymethionineC5H11NO4S181.21181.040878535(2S)-2-amino-4-methanesulfonylbutanoic acid(2S)-2-amino-4-methanesulfonylbutanoic acid7314-32-1CS(=O)(=O)CC[C@H](N)C(O)=OInChI=1S/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1UCUNFLYVYCGDHP-BYPYZUCNSA-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 compoundsSulfonesThia fatty acidsAliphatic acyclic compoundAmineAmino acidCarbonyl groupCarboxylic acidFatty acidFatty acylHydrocarbon derivativeL-alpha-amino acidMonocarboxylic acid or derivativesOrganic nitrogen compoundOrganic oxideOrganic oxygen compoundOrganonitrogen compoundOrganooxygen compoundOrganopnictogen compoundOrganosulfur compoundPrimary aliphatic aminePrimary amineSulfoneSulfonylThia fatty acidL-methionine derivativenon-proteinogenic L-alpha-amino acidsulfonelogp-3.17logs-0.62solubility4.39e+01 g/llogp-4.5pka_strongest_acidic1.55pka_strongest_basic8.69iupac(2S)-2-amino-4-methanesulfonylbutanoic acidaverage_mass181.21mono_mass181.040878535smilesCS(=O)(=O)CC[C@H](N)C(O)=OformulaC5H11NO4SinchiInChI=1S/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1inchikeyUCUNFLYVYCGDHP-BYPYZUCNSA-Npolar_surface_area97.46refractivity39.1polarizability16.88rotatable_bond_count4acceptor_count5donor_count2physiological_charge0formal_charge0Specdb::CMs7936Specdb::CMs30105Specdb::CMs30605Specdb::CMs30795Specdb::CMs148630Specdb::NmrOneD65632Specdb::NmrOneD65633Specdb::NmrOneD65634Specdb::NmrOneD65635Specdb::NmrOneD65636Specdb::NmrOneD65637Specdb::NmrOneD65638Specdb::NmrOneD65639Specdb::NmrOneD65640Specdb::NmrOneD65641Specdb::NmrOneD65642Specdb::NmrOneD65643Specdb::NmrOneD65644Specdb::NmrOneD65645Specdb::NmrOneD65646Specdb::NmrOneD65647Specdb::NmrOneD65648Specdb::NmrOneD65649Specdb::NmrOneD65650Specdb::NmrOneD65651Specdb::MsMs256818Specdb::MsMs256819Specdb::MsMs256820Specdb::MsMs276759Specdb::MsMs276760Specdb::MsMs276761Specdb::MsMs439085Specdb::MsMs448036Specdb::MsMs2271111Specdb::MsMs2271112Specdb::MsMs2271113Specdb::MsMs3067112Specdb::MsMs3067113Specdb::MsMs3067114Garden onionType 1specificAllium cepa4679