1.0 2010-04-08 22:05:54 UTC 2025-11-18 22:53:37 UTC FDB003690 S-Propenylcysteine S-propenylcysteine 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-propenylcysteine is soluble (in water) and a moderately acidic compound (based on its pKa). S-propenylcysteine can be found in soft-necked garlic, which makes S-propenylcysteine a potential biomarker for the consumption of this food product. C6H11NO2S 161.222 161.051049291 (2R)-2-amino-3-[(1E)-prop-1-en-1-ylsulfanyl]propanoic acid (2R)-2-amino-3-[(1E)-prop-1-en-1-ylsulfanyl]propanoic acid C\C=C\SC[C@H](N)C(O)=O InChI=1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2+/t5-/m0/s1 HYGGRRPFVXHQQW-HRJJCQLASA-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 Amino acids Carbonyl compounds Carboxylic acids Hydrocarbon derivatives L-alpha-amino acids Monoalkylamines Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Sulfenyl compounds Thioenol ethers Aliphatic acyclic compound Alpha-amino acid Amine Amino acid Carbonyl group Carboxylic acid Hydrocarbon derivative L-alpha-amino acid L-cysteine-s-conjugate Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Primary aliphatic amine Primary amine Sulfenyl compound Thioenolether logp -1.77 ALOGPS logs -1.12 ALOGPS solubility 1.22e+01 g/l ALOGPS logp -1.9 ChemAxon pka_strongest_acidic 2.5 ChemAxon pka_strongest_basic 9.1 ChemAxon iupac (2R)-2-amino-3-[(1E)-prop-1-en-1-ylsulfanyl]propanoic acid ChemAxon average_mass 161.222 ChemAxon mono_mass 161.051049291 ChemAxon smiles C\C=C\SC[C@H](N)C(O)=O ChemAxon formula C6H11NO2S ChemAxon inchi InChI=1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2+/t5-/m0/s1 ChemAxon inchikey HYGGRRPFVXHQQW-HRJJCQLASA-N ChemAxon polar_surface_area 63.32 ChemAxon refractivity 42.48 ChemAxon polarizability 16.66 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 56823 Specdb::MsMs 56824 Specdb::MsMs 56825 Specdb::MsMs 112350 Specdb::MsMs 112351 Specdb::MsMs 112352 Specdb::MsMs 3599405 Specdb::MsMs 3599406 Specdb::MsMs 3599407 Specdb::MsMs 3600404 Specdb::MsMs 3600405 Specdb::MsMs 3600406 Soft-necked garlic Type 1 specific Allium sativum L. var. sativum 4682