1.0 2016-09-30 22:53:39 UTC 2020-04-22 15:10:31 UTC BMDB0002287 BMDB02287 Homocysteine thiolactone Homocysteine thiolactone, also known as ( -)-3-amino-2-thiolanon, belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Homocysteine thiolactone is possibly soluble (in water) and a very strong basic compound (based on its pKa). ( -)-3-amino-2-Thiolanon ( -)-3-aminotetrahydro-2-Thiophenon (+-)-3-aminodihydro-2(3H)-Thiophenone 3-aminodihydro-2(3H)-Thiophenone DL-3-aminotetrahydro-2-Thiophenone DL-Homocysteine thiolactone L-Homocysteine thiolactone C4H7NOS 117.169 117.024834541 3-aminothiolan-2-one DL-homocysteine thiolactone 3622-59-1 NC1CCSC1=O InChI=1S/C4H7NOS/c5-3-1-2-7-4(3)6/h3H,1-2,5H2 KIWQWJKWBHZMDT-UHFFFAOYSA-N belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids and derivatives Carbonyl compounds Carbothioic S-lactones Hydrocarbon derivatives Monoalkylamines Organic oxides Organopnictogen compounds Thioesters Thiolactones Thiolanes Aliphatic heteromonocyclic compound Alpha-amino acid or derivatives Amine Carbonyl group Carbothioic s-lactone Hydrocarbon derivative Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Thiocarboxylic acid ester Thiocarboxylic acid or derivatives Thiolactone Thiolane Aliphatic heteromonocyclic compounds Solid logp -0.51 ALOGPS logs -0.30 ALOGPS logp -0.25 ChemAxon pka_strongest_basic 7.83 ChemAxon iupac 3-aminothiolan-2-one ChemAxon average_mass 117.169 ChemAxon mono_mass 117.024834541 ChemAxon smiles NC1CCSC1=O ChemAxon formula C4H7NOS ChemAxon inchi InChI=1S/C4H7NOS/c5-3-1-2-7-4(3)6/h3H,1-2,5H2 ChemAxon inchikey KIWQWJKWBHZMDT-UHFFFAOYSA-N ChemAxon polar_surface_area 43.09 ChemAxon refractivity 29.76 ChemAxon polarizability 11.43 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 1 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::CMs 21547 Specdb::CMs 130956 Specdb::CMs 138690 Specdb::MsIr 1725 Specdb::MsIr 1726 Specdb::MsIr 1727 Specdb::MsMs 313888 Specdb::MsMs 313889 Specdb::MsMs 313890 Specdb::MsMs 359479 Specdb::MsMs 359480 Specdb::MsMs 359481 Specdb::MsMs 2401226 Specdb::MsMs 2401227 Specdb::MsMs 2401228 Specdb::MsMs 2538365 Specdb::MsMs 2538366 Specdb::MsMs 2538367 Specdb::NmrOneD 116018 Specdb::NmrOneD 116019 Specdb::NmrOneD 116020 Specdb::NmrOneD 116021 Specdb::NmrOneD 116022 Specdb::NmrOneD 116023 Specdb::NmrOneD 116024 Specdb::NmrOneD 116025 Specdb::NmrOneD 116026 Specdb::NmrOneD 116027 Specdb::NmrOneD 116028 Specdb::NmrOneD 116029 Specdb::NmrOneD 116030 Specdb::NmrOneD 116031 Specdb::NmrOneD 116032 Specdb::NmrOneD 116033 Specdb::NmrOneD 116034 Specdb::NmrOneD 116035 Specdb::NmrOneD 116036 Specdb::NmrOneD 116037 Milk Fermented milk, by capillary electrophoresis-TOFMS Hagi T, Kobayashi M, Nomura M: Metabolome analysis of milk fermented by gamma-aminobutyric acid-producing Lactococcus lactis. J Dairy Sci. 2016 Feb;99(2):994-1001. doi: 10.3168/jds.2015-9945. Epub 2015 Dec 10. 26686724 FDB022949 96881 107712 6594 Takehara, Jun; Ichikawa, Shuji; Iwane, Hiroshi. Preparation of DL-homocysteine thiolactone inorganic acid salts. Jpn. Kokai Tokkyo Koho (1998), 4 pp. Hagi T, Kobayashi M, Nomura M: Metabolome analysis of milk fermented by gamma-aminobutyric acid-producing Lactococcus lactis. J Dairy Sci. 2016 Feb;99(2):994-1001. doi: 10.3168/jds.2015-9945. Epub 2015 Dec 10. 26686724