1.0 2016-10-03 18:39:03 UTC 2020-06-04 19:16:58 UTC BMDB0013125 BMDB13125 Hydroxypropionylcarnitine Hydroxypropionyl-L-carnitine C10H19NO5 233.2616 233.126322723 (3S)-3-[(3-hydroxypropanoyl)oxy]-4-(trimethylazaniumyl)butanoate (3S)-3-[(3-hydroxypropanoyl)oxy]-4-(trimethylammonio)butanoate C[N+](C)(C)C[C@H](CC([O-])=O)OC(=O)CCO InChI=1S/C10H19NO5/c1-11(2,3)7-8(6-9(13)14)16-10(15)4-5-12/h8,12H,4-7H2,1-3H3/t8-/m0/s1 QJGJXKFJFRSERW-QMMMGPOBSA-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 Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acid esters Carboxylic acid salts Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions Organopnictogen compounds Primary alcohols Tetraalkylammonium salts Acyl-carnitine Alcohol Aliphatic acyclic compound Amine Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Carboxylic acid salt Dicarboxylic acid or derivatives Hydrocarbon derivative Hydroxy acid Organic nitrogen compound Organic oxide Organic oxygen compound Organic salt Organic zwitterion Organonitrogen compound Organooxygen compound Organopnictogen compound Primary alcohol Quaternary ammonium salt Tetraalkylammonium salt Aliphatic acyclic compounds Solid logp -2.43 ALOGPS logs -2.43 ALOGPS logp -5 ChemAxon pka_strongest_acidic 4.05 ChemAxon pka_strongest_basic -2.5 ChemAxon iupac (3S)-3-[(3-hydroxypropanoyl)oxy]-4-(trimethylazaniumyl)butanoate ChemAxon average_mass 233.2616 ChemAxon mono_mass 233.126322723 ChemAxon smiles C[N+](C)(C)C[C@H](CC([O-])=O)OC(=O)CCO ChemAxon formula C10H19NO5 ChemAxon inchi InChI=1S/C10H19NO5/c1-11(2,3)7-8(6-9(13)14)16-10(15)4-5-12/h8,12H,4-7H2,1-3H3/t8-/m0/s1 ChemAxon inchikey QJGJXKFJFRSERW-QMMMGPOBSA-N ChemAxon polar_surface_area 86.66 ChemAxon refractivity 79.04 ChemAxon polarizability 23.76 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge 0 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::CMs 40060 Specdb::CMs 155470 Specdb::MsMs 2628083 Specdb::MsMs 2628084 Specdb::MsMs 2628085 Specdb::NmrOneD 98818 Specdb::NmrOneD 98819 Specdb::NmrOneD 98820 Specdb::NmrOneD 98821 Specdb::NmrOneD 98822 Specdb::NmrOneD 98823 Specdb::NmrOneD 98824 Specdb::NmrOneD 98825 Specdb::NmrOneD 98826 Specdb::NmrOneD 98827 Specdb::NmrOneD 98828 Specdb::NmrOneD 98829 Specdb::NmrOneD 98830 Specdb::NmrOneD 98831 Specdb::NmrOneD 98832 Specdb::NmrOneD 98833 Specdb::NmrOneD 98834 Specdb::NmrOneD 98835 Specdb::NmrOneD 98836 Specdb::NmrOneD 98837 Blood 0.027 +/- 0.004 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 Blood 0.01-0.02 uM By LC-MS/MS Sadri H, von Soosten D, Meyer U, Kluess J, Danicke S, Saremi B, Sauerwein H: Plasma amino acids and metabolic profiling of dairy cows in response to a bolus duodenal infusion of leucine. PLoS One. 2017 Apr 28;12(4):e0176647. doi: 10.1371/journal.pone.0176647. eCollection 2017. 28453535 Liver 0.07 +/- 0.02 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 0.2 +/- 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 Ruminal Fluid 0.038 +/- 0.004 uM Samples have been collected from 8 healthy primiparous Holstein cow, no barley grains in diet. Metabolite measured DFI-MS/MS. Fozia Saleem, Souhaila Bouatra, An Chi Guo, Nikolaos Psychogios, Rupasri Mandal, Suzanna M. Dunn, Burim N. Ametaj, David S. Wishart. The Bovine Ruminal Fluid Metabolome. Metabolomics (2013) 9:360–378. Ruminal Fluid 0.028 +/- 0.004 uM Fozia Saleem, Souhaila Bouatra, An Chi Guo, Nikolaos Psychogios, Rupasri Mandal, Suzanna M. Dunn, Burim N. Ametaj, David S. Wishart. The Bovine Ruminal Fluid Metabolome. Metabolomics (2013) 9:360–378. Ruminal Fluid 0.04 +/- 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 Semimembranosus Muscle 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 Testis 0.06 +/- 0.01 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 FDB029298 30776692 53481699