1.0 2018-07-17 17:47:16 UTC 2020-05-05 18:38:42 UTC BMDB0062536 BMDB62536 N-methyl-L-glutamic Acid N-Methyl-L-glutamic acid, also known as N-methylglutamate, belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. N-Methyl-L-glutamic acid is possibly soluble (in water) and a very strong basic compound (based on its pKa). (2S)-2-(Methylamino)pentanedioic acid N-Methylglutamic acid (2S)-2-(Methylamino)pentanedioate N-Methylglutamate N-Methyl-L-glutamate N-Methyl-D-glutamate C6H11NO4 161.1558 161.068807845 (2S)-2-(methylamino)pentanedioic acid N-methyl-L-glutamic acid 35989-16-3 [H][C@@](CCC(O)=O)(NC)C(O)=O InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1 XLBVNMSMFQMKEY-BYPYZUCNSA-N belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Glutamic acid and derivatives Amino acids Amino fatty acids Carbonyl compounds Carboxylic acids Dialkylamines Dicarboxylic acids and derivatives Hydrocarbon derivatives L-alpha-amino acids Organic oxides Organopnictogen compounds Aliphatic acyclic compound Alpha-amino acid Amine Amino acid Amino fatty acid Carbonyl group Carboxylic acid Dicarboxylic acid or derivatives Fatty acid Fatty acyl Glutamic acid or derivatives Hydrocarbon derivative L-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Secondary aliphatic amine Secondary amine Aliphatic acyclic compounds L-glutamic acid derivative N-methyl-L-alpha-amino acid logp -2.56 ALOGPS logs -0.70 ALOGPS logp -3 ChemAxon pka_strongest_acidic 1.58 ChemAxon pka_strongest_basic 10.62 ChemAxon iupac (2S)-2-(methylamino)pentanedioic acid ChemAxon average_mass 161.1558 ChemAxon mono_mass 161.068807845 ChemAxon smiles [H][C@@](CCC(O)=O)(NC)C(O)=O ChemAxon formula C6H11NO4 ChemAxon inchi InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1 ChemAxon inchikey XLBVNMSMFQMKEY-BYPYZUCNSA-N ChemAxon polar_surface_area 86.63 ChemAxon refractivity 36.06 ChemAxon polarizability 15.24 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 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 Specdb::MsIr 10537 Specdb::MsIr 10538 Specdb::MsIr 10539 Specdb::CMs 1207 Specdb::CMs 1348 Specdb::CMs 31865 Specdb::CMs 31866 Specdb::CMs 31867 Specdb::CMs 33210 Specdb::CMs 49002 Specdb::CMs 163832 Specdb::MsMs 438151 Specdb::MsMs 438152 Specdb::MsMs 438153 Specdb::MsMs 438154 Specdb::MsMs 438155 Specdb::MsMs 440079 Specdb::MsMs 446550 Specdb::MsMs 446551 Specdb::MsMs 446552 Specdb::MsMs 446553 Specdb::MsMs 446554 Specdb::MsMs 451910 Specdb::MsMs 881482 Specdb::MsMs 881483 Specdb::MsMs 881484 Specdb::MsMs 921586 Specdb::MsMs 921587 Specdb::MsMs 921588 Specdb::MsMs 2235844 Specdb::MsMs 2237519 Specdb::MsMs 2238002 Specdb::MsMs 2239588 Specdb::MsMs 2239994 Specdb::MsMs 2241703 Specdb::MsMs 2242040 Specdb::NmrOneD 68892 Specdb::NmrOneD 68893 Specdb::NmrOneD 68894 Specdb::NmrOneD 68895 Specdb::NmrOneD 68896 Specdb::NmrOneD 68897 Specdb::NmrOneD 68898 Specdb::NmrOneD 68899 Specdb::NmrOneD 68900 Specdb::NmrOneD 68901 Specdb::NmrOneD 68902 Specdb::NmrOneD 68903 Specdb::NmrOneD 68904 Specdb::NmrOneD 68905 Specdb::NmrOneD 68906 Specdb::NmrOneD 68907 Specdb::NmrOneD 68908 Specdb::NmrOneD 68909 Specdb::NmrOneD 68910 Specdb::NmrOneD 68911 Liver 8 multiparous Chinese Holstein dairy cows fed in the Hangzhou Hangjiang Dairy Farm based on the milk production under corn stover based diets. Detection used gas chromatography time-of-flight/mass spectrometry (GC-TOF/MS) platform. Sun HZ, Zhou M, Wang O, Chen Y, Liu JX, Guan LL: Multi-omics reveals functional genomic and metabolic mechanisms of milk production and quality in dairy cows. Bioinformatics. 2020 Apr 15;36(8):2530-2537. doi: 10.1093/bioinformatics/btz951. 31873721 Liver 8 multiparous Chinese Holstein dairy cows fed in the Hangzhou Hangjiang Dairy Farm based on the milk production under alfalfa hay based diets. Detection used gas chromatography time-of-flight/mass spectrometry (GC-TOF/MS) platform. Sun HZ, Zhou M, Wang O, Chen Y, Liu JX, Guan LL: Multi-omics reveals functional genomic and metabolic mechanisms of milk production and quality in dairy cows. Bioinformatics. 2020 Apr 15;36(8):2530-2537. doi: 10.1093/bioinformatics/btz951. 31873721 Milk Raw milk, by GC-TOF/MS Sun HZ, Shi K, Wu XH, Xue MY, Wei ZH, Liu JX, Liu HY: Lactation-related metabolic mechanism investigated based on mammary gland metabolomics and 4 biofluids' metabolomics relationships in dairy cows. BMC Genomics. 2017 Dec 2;18(1):936. doi: 10.1186/s12864-017-4314-1. 29197344 Urine Samples collected from 16 multiparous Holstein cows Sun HZ, Wang DM, Wang B, Wang JK, Liu HY, Guan le L, Liu JX: Metabolomics of four biofluids from dairy cows: potential biomarkers for milk production and quality. J Proteome Res. 2015 Feb 6;14(2):1287-98. doi: 10.1021/pr501305g. Epub 2015 Jan 28. 25599412 C01046 439377 EME 16440 N-Methyl-L-glutamic_acid Sun HZ, Shi K, Wu XH, Xue MY, Wei ZH, Liu JX, Liu HY: Lactation-related metabolic mechanism investigated based on mammary gland metabolomics and 4 biofluids' metabolomics relationships in dairy cows. BMC Genomics. 2017 Dec 2;18(1):936. doi: 10.1186/s12864-017-4314-1. 29197344