1.0 2016-09-30 22:34:29 UTC 2020-05-11 20:47:44 UTC BMDB0000661 BMDB00661 Glutaric acid 1,3-Propanedicarboxylic acid 1,5-Pentanedioic acid Glutarsaeure Pentanedioic acid 1,3-Propanedicarboxylate 1,5-Pentanedioate Pentanedioate Glutarate Pentandioate Pentandioic acid C5H8O4 132.1146 132.042258744 pentanedioic acid glutaric acid 110-94-1 OC(=O)CCCC(O)=O InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9) JFCQEDHGNNZCLN-UHFFFAOYSA-N belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Dicarboxylic acids and derivatives Carbonyl compounds Carboxylic acids Fatty acids and conjugates Hydrocarbon derivatives Organic oxides Aliphatic acyclic compound Carbonyl group Carboxylic acid Dicarboxylic acid or derivatives Fatty acid Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Aliphatic acyclic compounds Dicarboxylic acids alpha,omega-dicarboxylic acid Solid melting_point 95.8 °C water_solubility 1600.0 mg/mL logp -0.29 HANSCH,C ET AL. (1995) logp 0.046 ChemAxon pka_strongest_acidic 3.76 ChemAxon iupac pentanedioic acid ChemAxon average_mass 132.1146 ChemAxon mono_mass 132.042258744 ChemAxon smiles OC(=O)CCCC(O)=O ChemAxon formula C5H8O4 ChemAxon inchi InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9) ChemAxon inchikey JFCQEDHGNNZCLN-UHFFFAOYSA-N ChemAxon polar_surface_area 74.6 ChemAxon refractivity 28.14 ChemAxon polarizability 12.17 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge -2 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::EiMs 714 Specdb::MsIr 712 Specdb::MsIr 713 Specdb::MsIr 714 Specdb::NmrTwoD 1406 Specdb::NmrOneD 1461 Specdb::NmrOneD 2146 Specdb::NmrOneD 2831 Specdb::CMs 588 Specdb::CMs 589 Specdb::CMs 590 Specdb::CMs 591 Specdb::CMs 1117 Specdb::CMs 7480 Specdb::CMs 27640 Specdb::CMs 30126 Specdb::CMs 30189 Specdb::CMs 30292 Specdb::CMs 30553 Specdb::CMs 30869 Specdb::CMs 31185 Specdb::CMs 32380 Specdb::CMs 37679 Specdb::CMs 151161 Specdb::CMs 1072019 Specdb::CMs 1072021 Specdb::CMs 1072023 Specdb::MsMs 903 Specdb::MsMs 904 Specdb::MsMs 905 Specdb::MsMs 4331 Specdb::MsMs 4332 Specdb::MsMs 4333 Specdb::MsMs 4334 Specdb::MsMs 4335 Specdb::MsMs 4336 Specdb::MsMs 4341 Specdb::MsMs 253971 Specdb::MsMs 253972 Specdb::MsMs 253973 Specdb::MsMs 273912 Specdb::MsMs 273913 Specdb::MsMs 273914 Specdb::MsMs 437721 Specdb::MsMs 437722 Specdb::MsMs 437723 Specdb::MsMs 437724 Specdb::MsMs 437725 Specdb::MsMs 439067 Specdb::MsMs 2244468 Specdb::MsMs 2245658 Specdb::MsMs 2246598 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 Liver Metabolomics analysis was performed using GC-MS/LC-MS in multiparous Holstein dairy cows Shahzad K, Lopreiato V, Liang Y, Trevisi E, Osorio JS, Xu C, Loor JJ: Hepatic metabolomics and transcriptomics to study susceptibility to ketosis in response to prepartal nutritional management. J Anim Sci Biotechnol. 2019 Dec 18;10:96. doi: 10.1186/s40104-019-0404-z. eCollection 2019. 31867104 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 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 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 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 DB03553 FDB001477 C00489 723 17859 743 C00001184 GLUTARATE Glutaric_acid 3254 Petrova, E. G.; Kasumova, N. M.; Kagramanova, N. A.; Dadasheva, A. D. Mechanism of glutaric acid synthesis. Issledovaniya v Oblasti Kinetiki, Modelirovaniya i Optimizatsii Khimicheskikh Protsessov (1974), 2 277-89.