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 Specdb::CMs 23355 Specdb::CMs 43371 Specdb::CMs 115890 Specdb::CMs 131170 Specdb::CMs 138904 Specdb::CMs 827032 Specdb::CMs 827033 Specdb::CMs 827034 Specdb::MsMs 12830 Specdb::MsMs 12831 Specdb::MsMs 12832 Specdb::MsMs 19502 Specdb::MsMs 19503 Specdb::MsMs 19504 Specdb::MsMs 21176 Specdb::MsMs 21177 Specdb::MsMs 21178 Specdb::MsMs 22727 Specdb::MsMs 22728 Specdb::MsMs 22729 Specdb::MsMs 2286976 Specdb::MsMs 2286977 Specdb::MsMs 2286978 Specdb::MsMs 3082635 Specdb::MsMs 3082636 Specdb::MsMs 3082637 Specdb::NmrOneD 120998 Specdb::NmrOneD 120999 Specdb::NmrOneD 121000 Specdb::NmrOneD 121001 Specdb::NmrOneD 121002 Specdb::NmrOneD 121003 Specdb::NmrOneD 121004 Specdb::NmrOneD 121005 Specdb::NmrOneD 121006 Specdb::NmrOneD 121007 Specdb::NmrOneD 121008 Specdb::NmrOneD 121009 Specdb::NmrOneD 121010 Specdb::NmrOneD 121011 Specdb::NmrOneD 121012 Specdb::NmrOneD 121013 Specdb::NmrOneD 121014 Specdb::NmrOneD 121015 Specdb::NmrOneD 121016 Specdb::NmrOneD 121017 HMDB33592 #<Reference:0x000055ce323ab758> 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 Welsh onion Type 1 specific Allium fistulosum 35875