1.0 2016-09-30 23:05:51 UTC 2020-05-11 20:49:23 UTC BMDB0003681 BMDB03681 4-Acetamidobutanoic acid 4-Acetamidobutanoic acid, also known as N4-acetylaminobutanoate or N-acetyl-4-aminobutyric acid, belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. 4-Acetamidobutanoic acid is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 4-Acetamidobutanoic acid exists in all eukaryotes, ranging from yeast to humans. 4-Acetamidobutyric acid N-Acetyl-4-aminobutanoic acid N-Acetyl-4-aminobutyric acid N4-Acetylaminobutanoic acid N4-Acetylaminobutanoate 4-Acetamidobutyrate N-Acetyl-4-aminobutanoate N-Acetyl-4-aminobutyrate 4-Acetamidobutanoate 4-(Acetylamino)butanoate 4-(Acetylamino)butanoic acid N-Acetyl-gaba N-Acetyl-gamma-amino-N-butyric acid N-Acetyl-gamma-aminobutyrate 4-Acetamidobutanoic acid C6H11NO3 145.1564 145.073893223 4-acetamidobutanoic acid 4-acetamidobutyrate 3025-96-5 CC(=O)NCCCC(O)=O InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) UZTFMUBKZQVKLK-UHFFFAOYSA-N belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Gamma amino acids and derivatives Carbonyl compounds Carboximidic acids Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Straight chain fatty acids Aliphatic acyclic compound Carbonyl group Carboximidic acid Carboximidic acid derivative Carboxylic acid Fatty acid Fatty acyl Gamma amino acid or derivatives Hydrocarbon derivative Monocarboxylic acid or derivatives Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Propargyl-type 1,3-dipolar organic compound Straight chain fatty acid Aliphatic acyclic compounds N-acyl-amino acid monocarboxylic acid Solid logp -0.48 ALOGPS logs -0.86 ALOGPS logp -0.8 ChemAxon pka_strongest_acidic 4.49 ChemAxon pka_strongest_basic -1.4 ChemAxon iupac 4-acetamidobutanoic acid ChemAxon average_mass 145.1564 ChemAxon mono_mass 145.073893223 ChemAxon smiles CC(=O)NCCCC(O)=O ChemAxon formula C6H11NO3 ChemAxon inchi InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) ChemAxon inchikey UZTFMUBKZQVKLK-UHFFFAOYSA-N ChemAxon polar_surface_area 66.4 ChemAxon refractivity 34.9 ChemAxon polarizability 14.8 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 3 ChemAxon donor_count 2 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 2046 Specdb::MsIr 2047 Specdb::MsIr 2048 Specdb::NmrOneD 4469 Specdb::NmrOneD 4595 Specdb::NmrOneD 4895 Specdb::NmrOneD 4896 Specdb::NmrOneD 149620 Specdb::NmrOneD 149621 Specdb::NmrOneD 149622 Specdb::NmrOneD 149623 Specdb::NmrOneD 149624 Specdb::NmrOneD 149625 Specdb::NmrOneD 149626 Specdb::NmrOneD 149627 Specdb::NmrOneD 149628 Specdb::NmrOneD 149629 Specdb::NmrOneD 149630 Specdb::NmrOneD 149631 Specdb::NmrOneD 149632 Specdb::NmrOneD 149633 Specdb::NmrOneD 149634 Specdb::NmrOneD 149635 Specdb::NmrOneD 149636 Specdb::NmrOneD 149637 Specdb::NmrOneD 149638 Specdb::NmrOneD 149639 Specdb::CMs 1173 Specdb::CMs 1188 Specdb::CMs 2660 Specdb::CMs 31476 Specdb::CMs 31477 Specdb::CMs 31689 Specdb::CMs 31690 Specdb::CMs 31737 Specdb::CMs 31738 Specdb::CMs 38645 Specdb::CMs 136038 Specdb::CMs 143772 Specdb::MsMs 9551 Specdb::MsMs 9552 Specdb::MsMs 9553 Specdb::MsMs 16223 Specdb::MsMs 16224 Specdb::MsMs 16225 Specdb::MsMs 440072 Specdb::MsMs 451902 Specdb::MsMs 2226567 Specdb::MsMs 2227283 Specdb::MsMs 2227449 Specdb::MsMs 2228134 Specdb::MsMs 2228929 Specdb::MsMs 2229606 Specdb::MsMs 2229852 Specdb::MsMs 2230532 Specdb::MsMs 2231232 Specdb::MsMs 2232065 Specdb::MsMs 2232946 Specdb::MsMs 2233675 Specdb::MsMs 2234393 Specdb::MsMs 2234446 Specdb::MsMs 2234468 Specdb::MsMs 2234526 Specdb::MsMs 2235284 Mammary Gland 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 Mammary Gland 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 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 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 Prostate Tissue 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 FDB023214 C02946 17180 18189 17645 1446095 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