1.0 2020-03-25 16:08:24 UTC 2020-05-11 19:21:54 UTC BMDB0096736 PGP(16:1(9Z)/20:3(5Z,8Z,11Z)) PGP(16:1(9Z)/20:3(5Z,8Z,11Z)) 3-sn-phosphatidyl-1'-sn-glycerol 3'-phosphoric acid PGP(16:1/20:3) 1-palmitoleoyl-2-meadoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate) 1-(9Z-hexadecenoyl)-2-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate) PGP(36:4) PGP(16:1n7/20:3n9) PGP(16:1W7/20:3W9) C42H76O13P2 850.9926 850.476115542 [(2S)-3-({[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid (2S)-3-{[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid [H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC InChI=1S/C42H76O13P2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(45)55-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)37-51-41(44)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h14,16-18,20,22,26,28,39-40,43H,3-13,15,19,21,23-25,27,29-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b16-14-,18-17-,22-20-,28-26-/t39-,40+/m0/s1 JZUYPUNJRHZLJE-OILVUHFKSA-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 7.33 ALOGPS logs -6.09 ALOGPS logp 11.14 ChemAxon pka_strongest_acidic 1.35 ChemAxon pka_strongest_basic -3.4 ChemAxon iupac [(2S)-3-({[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]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)CCCCCCC\C=C/CCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC ChemAxon formula C42H76O13P2 ChemAxon inchi InChI=1S/C42H76O13P2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(45)55-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)37-51-41(44)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h14,16-18,20,22,26,28,39-40,43H,3-13,15,19,21,23-25,27,29-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b16-14-,18-17-,22-20-,28-26-/t39-,40+/m0/s1 ChemAxon inchikey JZUYPUNJRHZLJE-OILVUHFKSA-N ChemAxon polar_surface_area 195.35 ChemAxon refractivity 229.05 ChemAxon polarizability 94.88 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 307990 Specdb::MsMs 307991 Specdb::MsMs 307992 Specdb::MsMs 352069 Specdb::MsMs 352070 Specdb::MsMs 352071 Specdb::MsMs 2390323 Specdb::MsMs 2390324 Specdb::MsMs 2390325 Specdb::MsMs 2576085 Specdb::MsMs 2576086 Specdb::MsMs 2576087 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 35032673 FDB029495 53481814