1.0 2018-06-25 21:57:44 UTC 2020-03-13 17:34:31 UTC BMDB0062197 BMDB62197 N-(2-Oxohexanoyl)homoserine lactone N-(2-Oxohexanoyl)homoserine lactone belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. N-(2-Oxohexanoyl)homoserine lactone is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). C10H15NO4 213.2304 213.100107973 2-oxo-N-[(3S)-2-oxooxolan-3-yl]hexanamide 2-oxo-N-[(3S)-2-oxooxolan-3-yl]hexanamide [H][C@@]1(CCOC1=O)NC(=O)C(=O)CCCC InChI=1S/C10H15NO4/c1-2-3-4-8(12)9(13)11-7-5-6-15-10(7)14/h7H,2-6H2,1H3,(H,11,13)/t7-/m0/s1 HXDSMMVKIYAMIA-ZETCQYMHSA-N belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids and derivatives Acyl-L-homoserine lactones Alpha amino acid esters Carboxylic acid esters Gamma butyrolactones Hydrocarbon derivatives Ketones Monocarboxylic acids and derivatives N-acyl amines Organic oxides Organonitrogen compounds Oxacyclic compounds Oxolanes Secondary carboxylic acid amides Acyl-homoserine lactone Acyl-l-homoserine lactone Aliphatic heteromonocyclic compound Alpha-amino acid ester Carbonyl group Carboxamide group Carboxylic acid ester Fatty acyl Fatty amide Gamma butyrolactone Hydrocarbon derivative Ketone Lactone Monocarboxylic acid or derivatives N-acyl-alpha amino acid or derivatives N-acyl-amine Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Oxacycle Oxolane Secondary carboxylic acid amide Aliphatic heteromonocyclic compounds logp 0.51 ALOGPS logs -1.21 ALOGPS logp 0.8 ChemAxon pka_strongest_acidic 11.61 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac 2-oxo-N-[(3S)-2-oxooxolan-3-yl]hexanamide ChemAxon average_mass 213.2304 ChemAxon mono_mass 213.100107973 ChemAxon smiles [H][C@@]1(CCOC1=O)NC(=O)C(=O)CCCC ChemAxon formula C10H15NO4 ChemAxon inchi InChI=1S/C10H15NO4/c1-2-3-4-8(12)9(13)11-7-5-6-15-10(7)14/h7H,2-6H2,1H3,(H,11,13)/t7-/m0/s1 ChemAxon inchikey HXDSMMVKIYAMIA-ZETCQYMHSA-N ChemAxon polar_surface_area 72.47 ChemAxon refractivity 52.03 ChemAxon polarizability 21.73 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 1218598 Specdb::MsMs 1218599 Specdb::MsMs 1218600 Specdb::MsMs 1334311 Specdb::MsMs 1334312 Specdb::MsMs 1334313 Specdb::CMs 1541 Specdb::CMs 1544 Specdb::CMs 1556 Specdb::CMs 1613 Milk Melzer N, Wittenburg D, Hartwig S, Jakubowski S, Kesting U, Willmitzer L, Lisec J, Reinsch N, Repsilber D: Investigating associations between milk metabolite profiles and milk traits of Holstein cows. J Dairy Sci. 2013 Mar;96(3):1521-34. doi: 10.3168/jds.2012-5743. 23438684 45109776 Melzer N, Wittenburg D, Hartwig S, Jakubowski S, Kesting U, Willmitzer L, Lisec J, Reinsch N, Repsilber D: Investigating associations between milk metabolite profiles and milk traits of Holstein cows. J Dairy Sci. 2013 Mar;96(3):1521-34. doi: 10.3168/jds.2012-5743. 23438684