1.0 2020-03-25 16:12:08 UTC 2020-05-21 16:28:11 UTC BMDB0096780 PGP(18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z)) PGP(18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z)) PGP(38:6) PGP(18:2/20:4) 1-linoleoyl-2-arachidonoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate) 1-(9Z,12Z-octadecadienoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate) 3-sn-phosphatidyl-1'-sn-glycerol 3'-phosphoric acid PGP(18:2n6/20:4n6) PGP(18:2W6/20:4W6) C44H76O13P2 875.014 874.476115542 [(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid (2S)-2-hydroxy-3-{[hydroxy((2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy)phosphoryl]oxy}propoxyphosphonic acid [H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC InChI=1S/C44H76O13P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(47)57-42(40-56-59(51,52)55-38-41(45)37-54-58(48,49)50)39-53-43(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-22,24,28,30,41-42,45H,3-10,15-16,20,23,25-27,29,31-40H2,1-2H3,(H,51,52)(H2,48,49,50)/b13-11-,14-12-,19-17-,21-18-,24-22-,30-28-/t41-,42+/m0/s1 YKNSEHJIUGCGGV-KJNUSYEHSA-N belongs to the class of organic compounds known as phosphatidylglycerophosphates. These are glycerophosphoglycerophosphates in which two fatty acids are bonded to the 1-glycerol moiety through ester linkages. Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoglycerophosphates Phosphatidylglycerophosphates Carbonyl compounds Carboxylic acid esters Dialkyl phosphates Dicarboxylic acids and derivatives Fatty acid esters Glycerophosphates Hydrocarbon derivatives Monoalkyl phosphates Organic oxides Secondary alcohols Alcohol Aliphatic acyclic compound Alkyl phosphate Carbonyl group Carboxylic acid derivative Carboxylic acid ester Diacylglycerophosphoglycerophosphate Dialkyl phosphate Dicarboxylic acid or derivatives Fatty acid ester Fatty acyl Hydrocarbon derivative Monoalkyl phosphate Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organooxygen compound Phosphoric acid ester Secondary alcohol Sn-glycerol-3-phosphate Aliphatic acyclic compounds logp 7.37 ALOGPS logs -6.05 ALOGPS logp 11.31 ChemAxon pka_strongest_acidic 1.35 ChemAxon pka_strongest_basic -3.4 ChemAxon iupac [(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid ChemAxon average_mass 875.014 ChemAxon mono_mass 874.476115542 ChemAxon smiles [H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC ChemAxon formula C44H76O13P2 ChemAxon inchi InChI=1S/C44H76O13P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(47)57-42(40-56-59(51,52)55-38-41(45)37-54-58(48,49)50)39-53-43(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-22,24,28,30,41-42,45H,3-10,15-16,20,23,25-27,29,31-40H2,1-2H3,(H,51,52)(H2,48,49,50)/b13-11-,14-12-,19-17-,21-18-,24-22-,30-28-/t41-,42+/m0/s1 ChemAxon inchikey YKNSEHJIUGCGGV-KJNUSYEHSA-N ChemAxon polar_surface_area 195.35 ChemAxon refractivity 240.49 ChemAxon polarizability 96.6 ChemAxon rotatable_bond_count 42 ChemAxon acceptor_count 8 ChemAxon donor_count 4 ChemAxon physiological_charge -3 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 301669 Specdb::MsMs 301670 Specdb::MsMs 301671 Specdb::MsMs 344218 Specdb::MsMs 344219 Specdb::MsMs 344220 Specdb::MsMs 2350027 Specdb::MsMs 2350028 Specdb::MsMs 2350029 Specdb::MsMs 2589583 Specdb::MsMs 2589584 Specdb::MsMs 2589585 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 35032734 53481875 FDB029557 BMDBP02836 Protein tyrosine phosphatase mitochondrial 1 Q2NKZ7 PTPMT1 Enzyme