1.0 2016-09-30 22:43:05 UTC 2020-05-21 16:28:30 UTC BMDB0001252 BMDB01252 Betaine aldehyde Glycine betaine aldehyde (Formylmethyl)trimethyl-ammonium (Formylmethyl)trimethylammonium BTL N,N,N-Trimethyl-2-oxo ethanaminium N,N,N-Trimethyl-2-oxo-ethanaminium Trimethyl(formylmethyl)ammonium Betaine aldehyde N,N,N-Trimethyl-2-oxoethanaminium C5H12NO 102.1549 102.091889011 trimethyl(2-oxoethyl)azanium betaine aldehyde 7418-61-3 C[N+](C)(C)CC=O InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1 SXKNCCSPZDCRFD-UHFFFAOYSA-N belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains. Organic compounds Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts Tetraalkylammonium salts Aldehydes Amines Hydrocarbon derivatives Organic cations Organic oxides Organic salts Organopnictogen compounds Aldehyde Aliphatic acyclic compound Amine Carbonyl group Hydrocarbon derivative Organic cation Organic oxide Organic oxygen compound Organic salt Organooxygen compound Organopnictogen compound Tetraalkylammonium salt Aliphatic acyclic compounds a small molecule quaternary ammonium ion Solid logp -2.69 ALOGPS logs -2.17 ALOGPS logp -4.7 ChemAxon pka_strongest_basic -8.2 ChemAxon iupac trimethyl(2-oxoethyl)azanium ChemAxon average_mass 102.1549 ChemAxon mono_mass 102.091889011 ChemAxon smiles C[N+](C)(C)CC=O ChemAxon formula C5H12NO ChemAxon inchi InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1 ChemAxon inchikey SXKNCCSPZDCRFD-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 41.06 ChemAxon polarizability 11.64 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 1 ChemAxon formal_charge 1 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Betaine Metabolism SMP0087182 Specdb::CMs 8010 Specdb::CMs 167356 Specdb::MsMs 317896 Specdb::MsMs 317897 Specdb::MsMs 317898 Specdb::MsMs 445342 Specdb::MsMs 445343 Specdb::MsMs 445826 Specdb::MsMs 445827 Specdb::MsMs 445828 Specdb::MsMs 445829 Specdb::MsMs 1473432 Specdb::MsMs 1473963 Specdb::MsMs 1473964 Specdb::MsMs 1473965 Specdb::MsMs 1473966 Specdb::MsMs 1473967 Specdb::MsMs 1473968 Specdb::MsMs 1473969 Specdb::MsMs 1473970 Specdb::MsMs 1473971 Specdb::MsMs 1473972 Specdb::MsMs 1473973 Specdb::MsMs 1473974 Specdb::MsMs 1473975 Specdb::MsMs 1473976 Specdb::MsMs 1473977 Specdb::NmrOneD 146950 Specdb::NmrOneD 146951 Specdb::NmrOneD 146952 Specdb::NmrOneD 146953 Specdb::NmrOneD 146954 Specdb::NmrOneD 146955 Specdb::NmrOneD 146956 Specdb::NmrOneD 146957 Specdb::NmrOneD 146958 Specdb::NmrOneD 146959 Specdb::NmrOneD 146960 Specdb::NmrOneD 146961 Specdb::NmrOneD 146962 Specdb::NmrOneD 146963 Specdb::NmrOneD 146964 Specdb::NmrOneD 146965 Specdb::NmrOneD 146966 Specdb::NmrOneD 146967 Specdb::NmrOneD 146968 Specdb::NmrOneD 146969 Epidermis 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 Kidney 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 Neuron 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 Placenta 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 C00576 249 DB04401 FDB022513 244 15710 BETAINE_ALDEHYDE Betaine_aldehyde 35400 278 Cromwell, B. T.; Rennie, S. D. Biosynthesis and metabolism of betaines in plants. II. Biosynthesis of glycinebetaine(betaine) in higher plants. Biochemical Journal (1954), 58 318-22. BMDBP00954 Alpha-aminoadipic semialdehyde dehydrogenase Q2KJC9 ALDH7A1 Enzyme BMDBP02875 Choline dehydrogenase E1BES2 CHDH Enzyme