1.0 2010-04-08 22:05:54 UTC 2019-11-26 02:59:30 UTC FDB003685 S-Allylmercaptocysteine S-allylmercaptocysteine, also known as samc cpd, is a member of the class of compounds known as L-cysteine-s-conjugates. L-cysteine-s-conjugates are compounds containing L-cysteine where the thio-group is conjugated. S-allylmercaptocysteine is slightly soluble (in water) and a moderately acidic compound (based on its pKa). S-allylmercaptocysteine can be found in soft-necked garlic, which makes S-allylmercaptocysteine a potential biomarker for the consumption of this food product. C6H11NO2S2 193.287 193.023119981 (2R)-2-amino-3-(prop-2-en-1-yldisulfanyl)propanoic acid (2R)-2-amino-3-(prop-2-en-1-yldisulfanyl)propanoic acid N[C@@H](CSSCC=C)C(O)=O InChI=1S/C6H11NO2S2/c1-2-3-10-11-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m0/s1 WYQZZUUUOXNSCS-YFKPBYRVSA-N belongs to the class of organic compounds known as l-cysteine-s-conjugates. L-cysteine-S-conjugates are compounds containing L-cysteine where the thio-group is conjugated. L-cysteine-S-conjugates Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aliphatic acyclic compounds Allyl sulfur compounds Amino acids Carbonyl compounds Carboxylic acids Dialkyldisulfides Hydrocarbon derivatives L-alpha-amino acids Monoalkylamines Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Sulfenyl compounds Aliphatic acyclic compound Allyl sulfur compound Alpha-amino acid Amine Amino acid Carbonyl group Carboxylic acid Dialkyldisulfide Hydrocarbon derivative L-alpha-amino acid L-cysteine-s-conjugate Monocarboxylic acid or derivatives Organic disulfide Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Primary aliphatic amine Primary amine Sulfenyl compound logp -1.78 ALOGPS logs -1.89 ALOGPS solubility 2.48e+00 g/l ALOGPS logp -1.6 ChemAxon pka_strongest_acidic 2.26 ChemAxon pka_strongest_basic 9.04 ChemAxon iupac (2R)-2-amino-3-(prop-2-en-1-yldisulfanyl)propanoic acid ChemAxon average_mass 193.287 ChemAxon mono_mass 193.023119981 ChemAxon smiles N[C@@H](CSSCC=C)C(O)=O ChemAxon formula C6H11NO2S2 ChemAxon inchi InChI=1S/C6H11NO2S2/c1-2-3-10-11-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m0/s1 ChemAxon inchikey WYQZZUUUOXNSCS-YFKPBYRVSA-N ChemAxon polar_surface_area 63.32 ChemAxon refractivity 50.14 ChemAxon polarizability 19.42 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 89055 Specdb::MsMs 89056 Specdb::MsMs 89057 Specdb::MsMs 151902 Specdb::MsMs 151903 Specdb::MsMs 151904 Specdb::MsMs 3599393 Specdb::MsMs 3599394 Specdb::MsMs 3599395 Specdb::MsMs 3599396 Specdb::MsMs 3599397 Specdb::MsMs 3599398 Soft-necked garlic Type 1 specific Allium sativum L. var. sativum 4682 0.2 0.2 0.2 mg/100 g anti cancer 159 A substance that inhibits or prevents the proliferation of neoplasms. anti hepatotoxic 328 Any compound that is able to prevent damage to the liver. anti leukemic 393 A substance that inhibits or prevents the proliferation of neoplasms. anti proliferant 547 anti prostate-specific-antigen 559 anti staphylococcic 627 A substance that kills or slows the growth of bacteria. antioxidant 502 A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides. In European countries, E-numbers for permitted antioxidant food additives are from E 300 to E 324. antitumor 672 A substance that inhibits or prevents the proliferation of neoplasms. apoptotic 704 hepatoprotective 981 Any compound that is able to prevent damage to the liver.