1.0 2020-01-31 17:01:43 UTC 2020-06-04 19:16:59 UTC BMDB0063641 BMDB63641 Glutarylcarnitine Glutaroyl carnitine Glutaryl-L-carnitine O-Glutaroyl-L-carnitine Glutarylcarnitine C12H21NO6 275.301 275.1368874 (3R)-3-[(4-carboxybutanoyl)oxy]-4-(trimethylazaniumyl)butanoate (3R)-3-[(4-carboxybutanoyl)oxy]-4-(trimethylammonio)butanoate 102636-82-8 C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCC(O)=O InChI=1S/C12H21NO6/c1-13(2,3)8-9(7-11(16)17)19-12(18)6-4-5-10(14)15/h9H,4-8H2,1-3H3,(H-,14,15,16,17)/t9-/m1/s1 NXJAXUYOQLTISD-SECBINFHSA-N belongs to the class of organic compounds known as acyl carnitines. These are organic compounds containing a fatty acid with the carboxylic acid attached to carnitine through an ester bond. Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines Amines Carbonyl compounds Carboxylic acid esters Carboxylic acid salts Carboxylic acids Hydrocarbon derivatives Organic oxides Organic salts Organopnictogen compounds Tetraalkylammonium salts Tricarboxylic acids and derivatives Acyl-carnitine Aliphatic acyclic compound Amine Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Carboxylic acid salt Hydrocarbon derivative Organic nitrogen compound Organic oxide Organic oxygen compound Organic salt Organonitrogen compound Organooxygen compound Organopnictogen compound Quaternary ammonium salt Tetraalkylammonium salt Tricarboxylic acid or derivatives Aliphatic acyclic compounds O-acyl-L-carnitine logp -2.00 ALOGPS logs -3.39 ALOGPS logp -4.2 ChemAxon pka_strongest_acidic 3.33 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac (3R)-3-[(4-carboxybutanoyl)oxy]-4-(trimethylazaniumyl)butanoate ChemAxon average_mass 275.301 ChemAxon mono_mass 275.1368874 ChemAxon smiles C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCC(O)=O ChemAxon formula C12H21NO6 ChemAxon inchi InChI=1S/C12H21NO6/c1-13(2,3)8-9(7-11(16)17)19-12(18)6-4-5-10(14)15/h9H,4-8H2,1-3H3,(H-,14,15,16,17)/t9-/m1/s1 ChemAxon inchikey NXJAXUYOQLTISD-SECBINFHSA-N ChemAxon polar_surface_area 103.73 ChemAxon refractivity 88.13 ChemAxon polarizability 27.83 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 5 ChemAxon donor_count 1 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::MsMs 2964681 Specdb::MsMs 2964682 Specdb::MsMs 2964683 Specdb::CMs 48973 Specdb::CMs 169353 Specdb::NmrOneD 98878 Specdb::NmrOneD 98879 Specdb::NmrOneD 98880 Specdb::NmrOneD 98881 Specdb::NmrOneD 98882 Specdb::NmrOneD 98883 Specdb::NmrOneD 98884 Specdb::NmrOneD 98885 Specdb::NmrOneD 98886 Specdb::NmrOneD 98887 Specdb::NmrOneD 98888 Specdb::NmrOneD 98889 Specdb::NmrOneD 98890 Specdb::NmrOneD 98891 Specdb::NmrOneD 98892 Specdb::NmrOneD 98893 Specdb::NmrOneD 98894 Specdb::NmrOneD 98895 Specdb::NmrOneD 98896 Specdb::NmrOneD 98897 Blood 0.03 +/- 0.01 uM By LC-MS/MS Aidin Foroutan, Carolyn Fitzsimmons, Rupasri Mandal, Hamed Piri‐Moghadam, Jiamin Zheng, AnChi Guo, Carin Li, Le Luo Guan and David S. Wishart. The Bovine Metabolome. Metabolites 2020, 10, 233; doi:10.3390/metabo10060233 Liver 0.2 +/- 0.1 nmol/g of tissue By LC-MS/MS Aidin Foroutan, Carolyn Fitzsimmons, Rupasri Mandal, Hamed Piri‐Moghadam, Jiamin Zheng, AnChi Guo, Carin Li, Le Luo Guan and David S. Wishart. The Bovine Metabolome. Metabolites 2020, 10, 233; doi:10.3390/metabo10060233 Longissimus Thoracis Muscle 0.09 +/- 0.04 nmol/g of tissue By LC-MS/MS Aidin Foroutan, Carolyn Fitzsimmons, Rupasri Mandal, Hamed Piri‐Moghadam, Jiamin Zheng, AnChi Guo, Carin Li, Le Luo Guan and David S. Wishart. The Bovine Metabolome. Metabolites 2020, 10, 233; doi:10.3390/metabo10060233 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 Ruminal Fluid 0.015 +/- 0.003 uM By LC-MS/MS Aidin Foroutan, Carolyn Fitzsimmons, Rupasri Mandal, Hamed Piri‐Moghadam, Jiamin Zheng, AnChi Guo, Carin Li, Le Luo Guan and David S. Wishart. The Bovine Metabolome. Metabolites 2020, 10, 233; doi:10.3390/metabo10060233 Semimembranosus Muscle 0.14 +/- 0.11 nmol/g of tissue By LC-MS/MS Aidin Foroutan, Carolyn Fitzsimmons, Rupasri Mandal, Hamed Piri‐Moghadam, Jiamin Zheng, AnChi Guo, Carin Li, Le Luo Guan and David S. Wishart. The Bovine Metabolome. Metabolites 2020, 10, 233; doi:10.3390/metabo10060233 Testis 0.021 +/- 0.004 nmol/g of tissue By LC-MS/MS Aidin Foroutan, Carolyn Fitzsimmons, Rupasri Mandal, Hamed Piri‐Moghadam, Jiamin Zheng, AnChi Guo, Carin Li, Le Luo Guan and David S. Wishart. The Bovine Metabolome. Metabolites 2020, 10, 233; doi:10.3390/metabo10060233 53481699 34448634 FDB029400 82952