1.0 2020-03-25 16:12:34 UTC 2020-05-11 19:22:35 UTC BMDB0096785 PGP(18:3(6Z,9Z,12Z)/16:0) 3-sn-phosphatidyl-1'-sn-glycerol 3'-phosphoric acid PGP(18:3(6Z,9Z,12Z)/16:0) 1-g-linolenoyl-2-palmitoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate) PGP(18:3/16:0) 1-(6Z,9Z,12Z-octadecatrienoyl)-2-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate) PGP(34:3) 1-gamma-Linolenoyl-2-palmitoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate) PGP(18:3n6/16:0) PGP(18:3W6/16:0) [(2S)-3-({[(2R)-2-(hexadecanoyloxy)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonate C40H74O13P2 824.9553 824.460465478 [(2S)-3-({[(2R)-2-(hexadecanoyloxy)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid (2S)-3-{[(2R)-2-(hexadecanoyloxy)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic 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)CCCCCCCCCCCCCCC InChI=1S/C40H74O13P2/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(42)49-35-38(36-52-55(47,48)51-34-37(41)33-50-54(44,45)46)53-40(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13,17-18,21,23,37-38,41H,3-10,12,14-16,19-20,22,24-36H2,1-2H3,(H,47,48)(H2,44,45,46)/b13-11-,18-17-,23-21-/t37-,38+/m0/s1 GUCZVNAYWGSIER-WJAPAJAMSA-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 6.99 ALOGPS logs -5.96 ALOGPS logp 10.62 ChemAxon pka_strongest_acidic 1.35 ChemAxon pka_strongest_basic -3.4 ChemAxon iupac [(2S)-3-({[(2R)-2-(hexadecanoyloxy)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid ChemAxon average_mass 824.9553 ChemAxon mono_mass 824.460465478 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)CCCCCCCCCCCCCCC ChemAxon formula C40H74O13P2 ChemAxon inchi InChI=1S/C40H74O13P2/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(42)49-35-38(36-52-55(47,48)51-34-37(41)33-50-54(44,45)46)53-40(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13,17-18,21,23,37-38,41H,3-10,12,14-16,19-20,22,24-36H2,1-2H3,(H,47,48)(H2,44,45,46)/b13-11-,18-17-,23-21-/t37-,38+/m0/s1 ChemAxon inchikey GUCZVNAYWGSIER-WJAPAJAMSA-N ChemAxon polar_surface_area 195.35 ChemAxon refractivity 218.73 ChemAxon polarizability 91.07 ChemAxon rotatable_bond_count 41 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::CMs 791509 Specdb::CMs 791510 Specdb::CMs 791511 Specdb::MsMs 308278 Specdb::MsMs 308279 Specdb::MsMs 308280 Specdb::MsMs 352420 Specdb::MsMs 352421 Specdb::MsMs 352422 Specdb::MsMs 2401208 Specdb::MsMs 2401209 Specdb::MsMs 2401210 Specdb::MsMs 2538374 Specdb::MsMs 2538375 Specdb::MsMs 2538376 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 35032739 FDB029562 53481880