1.0 2016-10-03 17:26:24 UTC 2020-06-04 20:05:13 UTC BMDB0008660 BMDB08660 PC(22:5(4Z,7Z,10Z,13Z,16Z)/16:1(9Z)) 1-Docosapentaenoyl-2-palmitoleoyl-sn-glycero-3-phosphocholine 1-Osbondoyl-2-palmitoleoyl-sn-glycero-3-phosphocholine Gpcho(22:5/16:1) Gpcho(22:5n6/16:1n7) Gpcho(22:5W6/16:1W7) Gpcho(38:6) Lecithin PC Aa C38:6 PC(22:5/16:1) PC(22:5n6/16:1n7) PC(22:5W6/16:1W7) PC(38:6) Phosphatidylcholine(22:5/16:1) Phosphatidylcholine(22:5n6/16:1n7) Phosphatidylcholine(22:5W6/16:1W7) Phosphatidylcholine(38:6) 1-(4Z,7Z,10Z,13Z,16Z-Docosapentaenoyl)-2-(9Z-hexadecenoyl)-sn-glycero-3-phosphocholine PC(22:5(4Z,7Z,10Z,13Z,16Z)/16:1(9Z)) C46H80NO8P 806.1031 805.562155053 (2-{[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-[(9Z)-hexadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium (2-{[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-[(9Z)-hexadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium [H][C@@](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-26-19-17-15-13-11-9-7-2/h14,16-17,19-21,23-24,27-28,32,34,44H,6-13,15,18,22,25-26,29-31,33,35-43H2,1-5H3/b16-14-,19-17-,21-20-,24-23-,28-27-,34-32-/t44-/m1/s1 ZQVQZWAPLCJLRX-SCEKUSSYSA-N belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage. Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines Amines Carbonyl compounds Carboxylic acid esters Dialkyl phosphates Dicarboxylic acids and derivatives Fatty acid esters Hydrocarbon derivatives Organic oxides Organic salts Organopnictogen compounds Phosphocholines Tetraalkylammonium salts Aliphatic acyclic compound Alkyl phosphate Amine Carbonyl group Carboxylic acid derivative Carboxylic acid ester Diacylglycero-3-phosphocholine Dialkyl phosphate Dicarboxylic acid or derivatives Fatty acid ester Fatty acyl Hydrocarbon derivative 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 Tetraalkylammonium salt Aliphatic acyclic compounds Solid logp 5.78 ALOGPS logs -7.45 ALOGPS logp 8.61 ChemAxon pka_strongest_acidic 1.86 ChemAxon pka_strongest_basic -6.7 ChemAxon iupac (2-{[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-[(9Z)-hexadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium ChemAxon average_mass 806.1031 ChemAxon mono_mass 805.562155053 ChemAxon smiles [H][C@@](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC ChemAxon formula C46H80NO8P ChemAxon inchi InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-26-19-17-15-13-11-9-7-2/h14,16-17,19-21,23-24,27-28,32,34,44H,6-13,15,18,22,25-26,29-31,33,35-43H2,1-5H3/b16-14-,19-17-,21-20-,24-23-,28-27-,34-32-/t44-/m1/s1 ChemAxon inchikey ZQVQZWAPLCJLRX-SCEKUSSYSA-N ChemAxon polar_surface_area 111.19 ChemAxon refractivity 250.17 ChemAxon polarizability 94.58 ChemAxon rotatable_bond_count 40 ChemAxon acceptor_count 4 ChemAxon donor_count 0 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::MsMs 296146 Specdb::MsMs 296147 Specdb::MsMs 296148 Specdb::MsMs 337369 Specdb::MsMs 337370 Specdb::MsMs 337371 Specdb::MsMs 2272578 Specdb::MsMs 2272579 Specdb::MsMs 2272580 Specdb::MsMs 2491781 Specdb::MsMs 2491782 Specdb::MsMs 2491783 Specdb::MsMs 2746291 Specdb::MsMs 2746292 Specdb::MsMs 2746293 Specdb::MsMs 2812451 Specdb::MsMs 2812452 Specdb::MsMs 2812453 Specdb::MsMs 3070245 Specdb::MsMs 3070246 Specdb::MsMs 3070247 All Tissues 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 Blood 1 +/- 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 6 +/- 3 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 0.5 +/- 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 0.06 +/- 0.04 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 Ruminal Fluid 0.020 +/- 0.014 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. Semimembranosus Muscle 0.6 +/- 0.2 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 21 +/- 5 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 24767321 53479283 88422 FDB025850 C00157 PHOSPHATIDYLCHOLINE