1.0 2016-09-30 23:10:45 UTC 2020-05-11 19:30:32 UTC BMDB0004823 BMDB04823 Lanthionine ketimine 3,6-Dihydro-2H-1,4-thiazine-3,5-dicarboxylate Lanthionine ketimine C6H7NO4S 189.189 189.009578407 3,6-dihydro-2H-1,4-thiazine-3,5-dicarboxylic acid lanthionine ketimine 83711-67-5 OC(=O)C1CSCC(=N1)C(O)=O InChI=1S/C6H7NO4S/c8-5(9)3-1-12-2-4(7-3)6(10)11/h3H,1-2H2,(H,8,9)(H,10,11) XIVVIYYWXOMYOD-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 Azacyclic compounds Carbonyl compounds Carboxylic acids Dialkylthioethers Dicarboxylic acids and derivatives Hydrocarbon derivatives Ketimines Organic oxides Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Aliphatic heteromonocyclic compound Alpha-amino acid or derivatives Azacycle Carbonyl group Carboxylic acid Dialkylthioether Dicarboxylic acid or derivatives Hydrocarbon derivative Imine Ketimine Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Propargyl-type 1,3-dipolar organic compound Thioether Aliphatic heteromonocyclic compounds Solid logp -0.29 ALOGPS logs -1.47 ALOGPS logp 0.17 ChemAxon pka_strongest_acidic 3.1 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac 3,6-dihydro-2H-1,4-thiazine-3,5-dicarboxylic acid ChemAxon average_mass 189.189 ChemAxon mono_mass 189.009578407 ChemAxon smiles OC(=O)C1CSCC(=N1)C(O)=O ChemAxon formula C6H7NO4S ChemAxon inchi InChI=1S/C6H7NO4S/c8-5(9)3-1-12-2-4(7-3)6(10)11/h3H,1-2H2,(H,8,9)(H,10,11) ChemAxon inchikey XIVVIYYWXOMYOD-UHFFFAOYSA-N ChemAxon polar_surface_area 86.96 ChemAxon refractivity 41.49 ChemAxon polarizability 16.74 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge -2 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 73683 Specdb::MsMs 73684 Specdb::MsMs 73685 Specdb::MsMs 132909 Specdb::MsMs 132910 Specdb::MsMs 132911 Specdb::MsMs 2261653 Specdb::MsMs 2261654 Specdb::MsMs 2261655 Specdb::MsMs 3077379 Specdb::MsMs 3077380 Specdb::MsMs 3077381 Specdb::NmrOneD 54602 Specdb::NmrOneD 54603 Specdb::NmrOneD 54604 Specdb::NmrOneD 54605 Specdb::NmrOneD 54606 Specdb::NmrOneD 54607 Specdb::NmrOneD 54608 Specdb::NmrOneD 54609 Specdb::NmrOneD 54610 Specdb::NmrOneD 54611 Specdb::NmrOneD 54612 Specdb::NmrOneD 54613 Specdb::NmrOneD 54614 Specdb::NmrOneD 54615 Specdb::NmrOneD 54616 Specdb::NmrOneD 54617 Specdb::NmrOneD 54618 Specdb::NmrOneD 54619 Specdb::NmrOneD 54620 Specdb::NmrOneD 54621 Specdb::MsIr 2251 Specdb::MsIr 2252 Specdb::MsIr 2253 Specdb::CMs 23256 Specdb::CMs 38814 Specdb::CMs 137154 Specdb::CMs 144888 Brain Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 FDB023431 118424 89479 134340 CPD-16728 Lanthionine_ketimine 7085