1.0 2016-10-03 18:14:39 UTC 2020-06-04 19:57:05 UTC BMDB0011216 BMDB11216 PC(P-16:0/20:1(11Z)) 1-(1-Enyl-palmitoyl)-2-eicosenoyl-sn-glycero-3-phosphocholine Gpcho(16:0/20:1) Gpcho(16:0/20:1n9) Gpcho(16:0/20:1W9) Gpcho(36:1) 1-(1Z-Hexadecenyl)-2-eicosenoyl-GPC 1-(1Z-Hexadecenyl)-2-eicosenoyl-sn-glycero-3-phosphocholine 1-(1Z-Hexadecenyl)-2-eicosenoyl-sn-glycero-phosphatidylcholine GPC(16:1/20:1) GPC(36:2) GPC(O-16:1(1Z)/20:1(11Z)) GPC(O-16:1(1Z)/20:1n9) GPC(O-16:1(1Z)/20:1W9) GPC(p-16:0/20:1(11Z)) GPC(p-16:0/20:1n9) GPC(p-16:0/20:1W9) GPCho(16:1/20:1) GPCho(36:2) GPCho(O-16:1(1Z)/20:1(11Z)) GPCho(O-16:1(1Z)/20:1n9) GPCho(O-16:1(1Z)/20:1W9) GPCho(p-16:0/20:1(11Z)) GPCho(p-16:0/20:1n9) GPCho(p-16:0/20:1W9) PC(16:1/20:1) PC(36:2) PC(O-16:1(1Z)/20:1(11Z)) PC(O-16:1(1Z)/20:1n9) PC(O-16:1(1Z)/20:1W9) PC(p-16:0/20:1n9) PC(p-16:0/20:1W9) Phosphatidylcholine(16:1/20:1) Phosphatidylcholine(36:2) Phosphatidylcholine(O-16:1(1Z)/20:1(11Z)) Phosphatidylcholine(O-16:1(1Z)/20:1n9) Phosphatidylcholine(O-16:1(1Z)/20:1W9) Phosphatidylcholine(p-16:0/20:1(11Z)) Phosphatidylcholine(p-16:0/20:1n9) Phosphatidylcholine(p-16:0/20:1W9) C44H86NO7P 772.1299 771.614190623 (2-{[(2R)-3-[(1Z)-hexadec-1-en-1-yloxy]-2-[(11Z)-icos-11-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium (2-{[(2R)-3-[(1Z)-hexadec-1-en-1-yloxy]-2-[(11Z)-icos-11-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium CCCCCCCCCCCCCC\C=C/OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCCCC InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h20,22,36,39,43H,6-19,21,23-35,37-38,40-42H2,1-5H3/b22-20-,39-36-/t43-/m1/s1 WXILBCFZIXHZIG-KOUVQCMKSA-N belongs to the class of organic compounds known as 1-(1z-alkenyl),2-acyl-glycerophosphocholines. These are glycerophosphocholines that carry exactly one acyl chain attached to the glycerol moiety through an ester linkage at the O2-position, and one 1Z-alkenyl chain attached through an ether linkage at the O1-position. Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-(1Z-alkenyl),2-acyl-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-(1z-alkenyl),2-acyl-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 1-(1Z-alkenyl),2-acylglycerophosphocholines Solid logp 6.24 ALOGPS logs -7.52 ALOGPS logp 9.92 ChemAxon pka_strongest_acidic 1.86 ChemAxon pka_strongest_basic -4.7 ChemAxon iupac (2-{[(2R)-3-[(1Z)-hexadec-1-en-1-yloxy]-2-[(11Z)-icos-11-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium ChemAxon average_mass 772.1299 ChemAxon mono_mass 771.614190623 ChemAxon smiles CCCCCCCCCCCCCC\C=C/OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCCCC ChemAxon formula C44H86NO7P ChemAxon inchi InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h20,22,36,39,43H,6-19,21,23-35,37-38,40-42H2,1-5H3/b22-20-,39-36-/t43-/m1/s1 ChemAxon inchikey WXILBCFZIXHZIG-KOUVQCMKSA-N ChemAxon polar_surface_area 94.12 ChemAxon refractivity 235.72 ChemAxon polarizability 96.77 ChemAxon rotatable_bond_count 42 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 289657 Specdb::MsMs 289658 Specdb::MsMs 289659 Specdb::MsMs 329137 Specdb::MsMs 329138 Specdb::MsMs 329139 Specdb::MsMs 2707505 Specdb::MsMs 2707506 Specdb::MsMs 2707507 Specdb::MsMs 2798714 Specdb::MsMs 2798715 Specdb::MsMs 2798716 Specdb::MsMs 2998732 Specdb::MsMs 2998733 Specdb::MsMs 2998734 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 24767491 52923904 89975 FDB027971