1.0 2020-01-31 17:06:46 UTC 2020-06-04 19:35:11 UTC BMDB0063648 BMDB63648 LysoPC(26:0) LysoPC a C26:0 C34H70NO7P 635.8959 635.488990111 (2-{[(2R)-3-(hexacosanoyloxy)-2-hydroxypropyl phosphono]oxy}ethyl)trimethylazanium (2-{[(2R)-3-(hexacosanoyloxy)-2-hydroxypropyl phosphono]oxy}ethyl)trimethylazanium [H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C InChI=1S/C34H70NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-34(37)40-31-33(36)32-42-43(38,39)41-30-29-35(2,3)4/h33,36H,5-32H2,1-4H3/t33-/m1/s1 WSDKRPCAPHRNNZ-MGBGTMOVSA-N belongs to the class of organic compounds known as 1-acyl-sn-glycero-3-phosphocholines. These are glycerophosphocholines in which the glycerol is esterified with a fatty acid at O-1 position, and linked at position 3 to a phosphocholine. Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-acyl-sn-glycero-3-phosphocholines Amines Carbonyl compounds Carboxylic acid esters Dialkyl phosphates Fatty acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organic salts Organopnictogen compounds Phosphocholines Secondary alcohols Tetraalkylammonium salts 1-acyl-sn-glycero-3-phosphocholine Alcohol Aliphatic acyclic compound Alkyl phosphate Amine Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dialkyl phosphate Fatty acid ester Fatty acyl Hydrocarbon derivative Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organic salt Organonitrogen compound Organooxygen compound Organopnictogen compound Phosphocholine Phosphoric acid ester Quaternary ammonium salt Secondary alcohol Tetraalkylammonium salt Aliphatic acyclic compounds logp 4.71 ALOGPS logs -7.16 ALOGPS logp 5.64 ChemAxon pka_strongest_acidic 1.86 ChemAxon pka_strongest_basic -3.4 ChemAxon iupac (2-{[(2R)-3-(hexacosanoyloxy)-2-hydroxypropyl phosphono]oxy}ethyl)trimethylazanium ChemAxon average_mass 635.8959 ChemAxon mono_mass 635.488990111 ChemAxon smiles [H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C ChemAxon formula C34H70NO7P ChemAxon inchi InChI=1S/C34H70NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-34(37)40-31-33(36)32-42-43(38,39)41-30-29-35(2,3)4/h33,36H,5-32H2,1-4H3/t33-/m1/s1 ChemAxon inchikey WSDKRPCAPHRNNZ-MGBGTMOVSA-N ChemAxon polar_surface_area 105.12 ChemAxon refractivity 188.28 ChemAxon polarizability 79.36 ChemAxon rotatable_bond_count 34 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 594481 Specdb::CMs 594482 Specdb::CMs 793254 Specdb::MsMs 2405072 Specdb::MsMs 2405073 Specdb::MsMs 2405074 Specdb::MsMs 2493644 Specdb::MsMs 2493645 Specdb::MsMs 2493646 Specdb::MsMs 2530431 Specdb::MsMs 2530432 Specdb::MsMs 2530433 Specdb::MsMs 2538569 Specdb::MsMs 2538570 Specdb::MsMs 2538571 Specdb::MsMs 2751691 Specdb::MsMs 2751692 Specdb::MsMs 2751693 Blood 0.7 +/- 0.3 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 0.09 +/- 0.03 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 0.05 +/- 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 Ruminal Fluid 0.84 +/- 0.03 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 0.7 +/- 0.3 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 0.06 +/- 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 Testis 0.08 +/- 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 FDB031398 35032836 131750810