1.0 2010-04-08 22:09:46 UTC 2019-11-26 03:05:15 UTC FDB011674 (R)C(S)S-Alliin Constituent of garlic oil (Allium sativum), also from ramsons (Allium ursinum). (R)C(S)S-Alliin is found in garden onion, garlic, and onion-family vegetables. 3-(Allylsulphinyl)-L-alanine Alliin C6H11NO3S 177.221 177.045963913 2-amino-3-(prop-2-ene-1-sulfinyl)propanoic acid allin 556-27-4 NC(CS(=O)CC=C)C(O)=O InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9) XUHLIQGRKRUKPH-UHFFFAOYSA-N belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Alpha amino acids 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 Hydrocarbon derivatives Monoalkylamines Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Sulfinyl compounds Sulfoxides Aliphatic acyclic compound Allyl sulfur compound Alpha-amino acid Amine Amino acid Carbonyl group Carboxylic acid Hydrocarbon derivative 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 Sulfinyl compound Sulfoxide logp -2.14 ALOGPS logs -0.66 ALOGPS solubility 3.85e+01 g/l ALOGPS melting_point Mp 163° dec. logp -3.7 ChemAxon pka_strongest_acidic 1.84 ChemAxon pka_strongest_basic 8.45 ChemAxon iupac 2-amino-3-(prop-2-ene-1-sulfinyl)propanoic acid ChemAxon average_mass 177.221 ChemAxon mono_mass 177.045963913 ChemAxon smiles NC(CS(=O)CC=C)C(O)=O ChemAxon formula C6H11NO3S ChemAxon inchi InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9) ChemAxon inchikey XUHLIQGRKRUKPH-UHFFFAOYSA-N ChemAxon polar_surface_area 80.39 ChemAxon refractivity 43.72 ChemAxon polarizability 17.2 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon HMDB33592 #<Reference:0x0000558b6141f6a8> 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 Allium cepa Welsh onion Type 1 specific Allium fistulosum 35875