1.0 2020-03-25 16:12:50 UTC 2020-05-11 19:22:37 UTC BMDB0096788 PGP(18:3(6Z,9Z,12Z)/18:1(11Z)) PGP(36:4) PGP(18:3/18:1) 3-sn-phosphatidyl-1'-sn-glycerol 3'-phosphoric acid 1-g-linolenoyl-2-vaccenoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate) 1-(6Z,9Z,12Z-octadecatrienoyl)-2-(11Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate) PGP(18:3(6Z,9Z,12Z)/18:1(11Z)) 1-gamma-Linolenoyl-2-vaccenoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate) PGP(18:3n6/18:1n7) PGP(18:3W6/18:1W7) [(2S)-2-Hydroxy-3-({hydroxy[(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphonate C42H76O13P2 850.9926 850.476115542 [(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid (2S)-2-hydroxy-3-{[hydroxy((2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy)phosphoryl]oxy}propoxyphosphonic acid [H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC InChI=1S/C42H76O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,23,25,39-40,43H,3-10,12,15,18,20-22,24,26-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b13-11-,16-14-,19-17-,25-23-/t39-,40+/m0/s1 GZARRVRNAQQTBA-PCIHCSGPSA-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 7.29 ALOGPS logs -6.06 ALOGPS logp 11.14 ChemAxon pka_strongest_acidic 1.35 ChemAxon pka_strongest_basic -3.4 ChemAxon iupac [(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid ChemAxon average_mass 850.9926 ChemAxon mono_mass 850.476115542 ChemAxon smiles [H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC ChemAxon formula C42H76O13P2 ChemAxon inchi InChI=1S/C42H76O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,23,25,39-40,43H,3-10,12,15,18,20-22,24,26-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b13-11-,16-14-,19-17-,25-23-/t39-,40+/m0/s1 ChemAxon inchikey GZARRVRNAQQTBA-PCIHCSGPSA-N ChemAxon polar_surface_area 195.35 ChemAxon refractivity 229.05 ChemAxon polarizability 93.95 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 311158 Specdb::MsMs 311159 Specdb::MsMs 311160 Specdb::MsMs 356062 Specdb::MsMs 356063 Specdb::MsMs 356064 Specdb::MsMs 2421399 Specdb::MsMs 2421400 Specdb::MsMs 2421401 Specdb::MsMs 2545063 Specdb::MsMs 2545064 Specdb::MsMs 2545065 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 35032742 FDB029565 53481883