1.0 2016-09-30 23:47:47 UTC 2020-05-11 18:39:08 UTC BMDB0007952 BMDB07952 PC(15:0/22:1(13Z)) PC(15:0/22:1(13Z)), also known as PC(37:1) or pc(15:0/22:1(13z)), 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. PC(15:0/22:1(13Z)) is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). PC(15:0/22:1(13Z)) participates in a number of enzymatic reactions, within cattle. In particular, S-Adenosylhomocysteine and PC(15:0/22:1(13Z)) can be biosynthesized from S-adenosylmethionine and pe-nme2(15:0/22:1(13Z)); which is mediated by the enzyme phosphatidylethanolamine N-methyltransferase. Furthermore, Cytidine monophosphate and PC(15:0/22:1(13Z)) can be biosynthesized from CDP-choline and DG(15:0/22:1(13Z)/0:0) through its interaction with the enzyme choline/ethanolaminephosphotransferase. Finally, PC(15:0/22:1(13Z)) and L-serine can be converted into choline and PS(15:0/22:1(13Z)) through the action of the enzyme phosphatidylserine synthase. In cattle, PC(15:0/22:1(13Z)) is involved in a couple of metabolic pathways, which include phosphatidylcholine biosynthesis PC(15:0/22:1(13Z)) pathway and phosphatidylethanolamine biosynthesis pe(15:0/22:1(13Z)) pathway. Phosphatidylcholine(15:0/22:1) PC(37:1) Phosphatidylcholine(37:1) 1-Pentadecanoyl-2-erucoyl-sn-glycero-3-phosphocholine GPCho(15:0/22:1) Lecithin GPCho(37:1) 1-Pentadecanoyl-2-(13Z-docosenoyl)-sn-glycero-3-phosphocholine PC(15:0/22:1) PC(15:0/22:1(13Z)) C45H88NO8P 802.1559 801.624755309 (2-{[(2R)-2-[(13Z)-docos-13-enoyloxy]-3-(pentadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium (2-{[(2R)-2-[(13Z)-docos-13-enoyloxy]-3-(pentadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium CCCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC InChI=1S/C45H88NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-19-17-15-13-11-9-7-2/h20-21,43H,6-19,22-42H2,1-5H3/b21-20-/t43-/m1/s1 PLTKEAGCIHGGIK-MHBLLLATSA-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 6.04 ALOGPS logs -7.59 ALOGPS logp 9.97 ChemAxon pka_strongest_acidic 1.86 ChemAxon pka_strongest_basic -6.7 ChemAxon iupac (2-{[(2R)-2-[(13Z)-docos-13-enoyloxy]-3-(pentadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium ChemAxon average_mass 802.1559 ChemAxon mono_mass 801.624755309 ChemAxon smiles CCCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC ChemAxon formula C45H88NO8P ChemAxon inchi InChI=1S/C45H88NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-19-17-15-13-11-9-7-2/h20-21,43H,6-19,22-42H2,1-5H3/b21-20-/t43-/m1/s1 ChemAxon inchikey PLTKEAGCIHGGIK-MHBLLLATSA-N ChemAxon polar_surface_area 111.19 ChemAxon refractivity 239.99 ChemAxon polarizability 100.36 ChemAxon rotatable_bond_count 44 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 Phosphatidylcholine Biosynthesis PC(15:0/22:1(13Z)) SMP0080506 Phosphatidylethanolamine Biosynthesis PE(15:0/22:1(13Z)) SMP0082309 Specdb::MsMs 603031 Specdb::MsMs 603032 Specdb::MsMs 603033 Specdb::MsMs 2403335 Specdb::MsMs 2403336 Specdb::MsMs 2403337 Specdb::MsMs 2444224 Specdb::MsMs 2444225 Specdb::MsMs 2444226 Specdb::MsMs 2465739 Specdb::MsMs 2465740 Specdb::MsMs 2465741 Specdb::MsMs 2520902 Specdb::MsMs 2520903 Specdb::MsMs 2520904 Specdb::MsMs 2888917 Specdb::MsMs 2888918 Specdb::MsMs 2888919 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 FDB025144 53478651