1.0 2010-04-08 22:08:08 UTC 2020-02-24 19:10:55 UTC FDB008547 gamma-Glutamyl-S-methylcysteine sulfoxide Present in garlic (Allium sativum). gamma-Glutamyl-S-methylcysteine sulfoxide is found in garlic, soft-necked garlic, and onion-family vegetables. g-Glutamyl-S-methylcysteine sulfoxide C9H16N2O6S 280.298 280.072906944 2-amino-4-[(1-carboxy-2-methanesulfinylethyl)carbamoyl]butanoic acid 2-amino-4-[(1-carboxy-2-methanesulfinylethyl)carbamoyl]butanoic acid 1187-84-4 CS(=O)CC(NC(=O)CCC(N)C(O)=O)C(O)=O InChI=1S/C9H16N2O6S/c1-18(17)4-6(9(15)16)11-7(12)3-2-5(10)8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16) MQEBEBZYRKXMDL-UHFFFAOYSA-N belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. N-acyl-alpha amino acids Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aliphatic acyclic compounds Alpha amino acids Amino acids Carbonyl compounds Carboximidic acids Carboxylic acids Dicarboxylic acids and derivatives Fatty acids and conjugates Hydrocarbon derivatives Monoalkylamines Organic oxides Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Sulfinyl compounds Sulfoxides Aliphatic acyclic compound Alpha-amino acid Amine Amino acid Carbonyl group Carboximidic acid Carboximidic acid derivative Carboxylic acid Dicarboxylic acid or derivatives Fatty acid Hydrocarbon derivative N-acyl-alpha-amino acid Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Primary aliphatic amine Primary amine Propargyl-type 1,3-dipolar organic compound Sulfinyl compound Sulfoxide logp -1.98 ALOGPS logs -1.08 ALOGPS solubility 2.33e+01 g/l ALOGPS logp -5.6 ChemAxon pka_strongest_acidic 1.41 ChemAxon pka_strongest_basic 9.11 ChemAxon iupac 2-amino-4-[(1-carboxy-2-methanesulfinylethyl)carbamoyl]butanoic acid ChemAxon average_mass 280.298 ChemAxon mono_mass 280.072906944 ChemAxon smiles CS(=O)CC(NC(=O)CCC(N)C(O)=O)C(O)=O ChemAxon formula C9H16N2O6S ChemAxon inchi InChI=1S/C9H16N2O6S/c1-18(17)4-6(9(15)16)11-7(12)3-2-5(10)8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16) ChemAxon inchikey MQEBEBZYRKXMDL-UHFFFAOYSA-N ChemAxon polar_surface_area 146.79 ChemAxon refractivity 62.68 ChemAxon polarizability 26.35 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 7 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 17384 Specdb::CMs 42640 Specdb::CMs 155237 Specdb::MsMs 83997 Specdb::MsMs 83998 Specdb::MsMs 83999 Specdb::MsMs 145743 Specdb::MsMs 145744 Specdb::MsMs 145745 Specdb::MsMs 2385836 Specdb::MsMs 2385837 Specdb::MsMs 2385838 Specdb::MsMs 2576472 Specdb::MsMs 2576473 Specdb::MsMs 2576474 Specdb::NmrOneD 20082 Specdb::NmrOneD 20083 Specdb::NmrOneD 20084 Specdb::NmrOneD 20085 Specdb::NmrOneD 20086 Specdb::NmrOneD 20087 Specdb::NmrOneD 20088 Specdb::NmrOneD 20089 Specdb::NmrOneD 20090 Specdb::NmrOneD 20091 Specdb::NmrOneD 20092 Specdb::NmrOneD 20093 Specdb::NmrOneD 20094 Specdb::NmrOneD 20095 Specdb::NmrOneD 20096 Specdb::NmrOneD 20097 Specdb::NmrOneD 20098 Specdb::NmrOneD 20099 Specdb::NmrOneD 20100 Specdb::NmrOneD 20101 HMDB31863 #<Reference:0x000055ce32d28ce0> Garden onion Type 1 specific Allium cepa 4679 Garden onion (var.) Type 1 specific Allium cepa var. cepa 4679 Garlic Type 1 specific Allium sativum 4682 Green onion Type 1 Onion-family vegetables Unknown generic Red onion Type 1 Soft-necked garlic Type 1 specific Allium sativum L. var. sativum 4682 Welsh onion Type 1 specific Allium fistulosum 35875