1.0 2016-10-03 17:28:20 UTC 2020-06-04 19:39:45 UTC BMDB0008751 BMDB08751 PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/P-16:0) 1-Docosahexaenoyl-2-(1-enyl-palmitoyl)-sn-glycero-3-phosphocholine Gpcho(22:6/16:0) Gpcho(22:6n3/16:0) Gpcho(22:6W3/16:0) Gpcho(38:6) Lecithin PC Aa C38:6 PC(22:6/16:0) PC(22:6n3/16:0) PC(22:6W3/16:0) PC(38:6) Phosphatidylcholine(22:6/16:0) Phosphatidylcholine(22:6n3/16:0) Phosphatidylcholine(22:6W3/16:0) Phosphatidylcholine(38:6) C46H80NO7P 790.1037 789.567240431 [2-({3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(1Z)-hexadec-1-en-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium lecithin CCCCCCCCCCCCCC\C=C/OC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP([O-])(=O)OCC[N+](C)(C)C InChI=1S/C46H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)52-43-45(44-54-55(49,50)53-42-40-47(3,4)5)51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,27,29,33,35,38,41,45H,6-7,9,11-13,15,17-19,21,23,26,28,30-32,34,36-37,39-40,42-44H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,29-27-,35-33-,41-38- GJRXIEGNAMFGOV-VEOGPPBOSA-N belongs to the class of organic compounds known as 1-acyl,2-(1z-alkenyl)-glycerophosphocholines. These are glycerophosphocholines that carry exactly one acyl chain attached to the glycerol moiety through an ester linkage at the O1-position, and one 1Z-alkenyl chain attached through an ether linkage at the O2-position. Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-acyl,2-(1Z-alkenyl)-glycerophosphocholines Amines Carbonyl compounds Carboxylic acid esters Dialkyl phosphates Fatty acid esters Glycerol vinyl ethers Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organic salts Organopnictogen compounds Phosphocholines Tetraalkylammonium salts 1-acyl,2-(1z-alkenyl)-glycerophosphocholine Aliphatic acyclic compound Alkyl phosphate Amine Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dialkyl phosphate Fatty acid ester Fatty acyl Glycerol vinyl ether 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 Tetraalkylammonium salt Aliphatic acyclic compounds Solid logp 6.17 ALOGPS logs -7.33 ALOGPS logp 9 ChemAxon pka_strongest_acidic 1.86 ChemAxon pka_strongest_basic -4.8 ChemAxon iupac [2-({3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(1Z)-hexadec-1-en-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium ChemAxon average_mass 790.1037 ChemAxon mono_mass 789.567240431 ChemAxon smiles CCCCCCCCCCCCCC\C=C/OC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP([O-])(=O)OCC[N+](C)(C)C ChemAxon formula C46H80NO7P ChemAxon inchi InChI=1S/C46H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)52-43-45(44-54-55(49,50)53-42-40-47(3,4)5)51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,27,29,33,35,38,41,45H,6-7,9,11-13,15,17-19,21,23,26,28,30-32,34,36-37,39-40,42-44H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,29-27-,35-33-,41-38- ChemAxon inchikey GJRXIEGNAMFGOV-VEOGPPBOSA-N ChemAxon polar_surface_area 94.12 ChemAxon refractivity 250.51 ChemAxon polarizability 94.19 ChemAxon rotatable_bond_count 39 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 321706 Specdb::MsMs 321707 Specdb::MsMs 321708 Specdb::MsMs 369394 Specdb::MsMs 369395 Specdb::MsMs 369396 Specdb::MsMs 2666758 Specdb::MsMs 2666759 Specdb::MsMs 2666760 Specdb::MsMs 3011675 Specdb::MsMs 3011676 Specdb::MsMs 3011677 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 Detected by DFI-MS/MS (P180) in periparturient Holstein cows. Hailemariam D, Mandal R, Saleem F, Dunn SM, Wishart DS, Ametaj BN: Identification of predictive biomarkers of disease state in transition dairy cows. J Dairy Sci. 2014 May;97(5):2680-93. doi: 10.3168/jds.2013-6803. Epub 2014 Mar 13. 24630653 Blood Detected by DFI-MS/MS (P180) in Holstein and Red-Holstein cows. Imhasly S, Naegeli H, Baumann S, von Bergen M, Luch A, Jungnickel H, Potratz S, Gerspach C: Metabolomic biomarkers correlating with hepatic lipidosis in dairy cows. BMC Vet Res. 2014 Jun 2;10:122. doi: 10.1186/1746-6148-10-122. 24888604 Blood Detected by electrospray ionization tandem mass spectrometry with the Biocrates AbsoluteIDQ in male Charolais and Holstein cows. Weikard R, Altmaier E, Suhre K, Weinberger KM, Hammon HM, Albrecht E, Setoguchi K, Takasuga A, Kuhn C: Metabolomic profiles indicate distinct physiological pathways affected by two loci with major divergent effect on Bos taurus growth and lipid deposition. Physiol Genomics. 2010 Oct;42A(2):79-88. doi: 10.1152/physiolgenomics.00120.2010. Epub 2010 Jul 20. 20647382 24767412 53479423 88564 FDB025941 C00157 PHOSPHATIDYLCHOLINE