1.0 2016-10-03 18:09:57 UTC 2020-05-11 19:12:18 UTC BMDB0010594 BMDB10594 PG(16:1(9Z)/20:3(8Z,11Z,14Z)) Phosphatidylglycerol(16:1/20:3) Phosphatidylglycerol(36:4) PG(36:4) 1-(9Z-Hexadecenoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycero-3-phospho-(1'-glycerol) GPG(16:1/20:3) PG(16:1/20:3) 1-Palmitoleoyl-2-homo-g-linolenoyl-sn-glycero-3-phosphoglycerol 1-(9Z-Hexadecenoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycero-3-phosphoglycerol GPG(36:4) PG(16:1(9Z)/20:3(8Z,11Z,14Z)) C42H75O10P 771.0127 770.509785132 [(2S)-2,3-dihydroxypropoxy][(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy]phosphinic acid (2S)-2,3-dihydroxypropoxy(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxyphosphinic acid [H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC InChI=1S/C42H75O10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(46)52-40(38-51-53(47,48)50-36-39(44)35-43)37-49-41(45)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13-14,16-18,20,22,39-40,43-44H,3-10,12,15,19,21,23-38H2,1-2H3,(H,47,48)/b13-11-,16-14-,18-17-,22-20-/t39-,40+/m0/s1 SSJULPPOBKUTHM-MXRJECHTSA-N belongs to the class of organic compounds known as phosphatidylglycerols. These are glycerophosphoglycerols in which two fatty acids are bonded to the 1-glycerol moiety through ester linkages. As is the case with diacylglycerols, phosphatidylglycerols can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions. Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoglycerols Phosphatidylglycerols 1,2-diols Carbonyl compounds Carboxylic acid esters Dialkyl phosphates Dicarboxylic acids and derivatives Fatty acid esters Hydrocarbon derivatives Organic oxides Primary alcohols Secondary alcohols 1,2-diacylglycerophosphoglycerol 1,2-diol Alcohol Aliphatic acyclic compound Alkyl phosphate Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dialkyl phosphate Dicarboxylic acid or derivatives Fatty acid ester Fatty acyl Hydrocarbon derivative Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organooxygen compound Phosphoric acid ester Primary alcohol Secondary alcohol Aliphatic acyclic compounds Diacylglycerophosphoglycerols Solid logp 7.93 ALOGPS logs -6.92 ALOGPS logp 11.27 ChemAxon pka_strongest_acidic 1.89 ChemAxon pka_strongest_basic -3 ChemAxon iupac [(2S)-2,3-dihydroxypropoxy][(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy]phosphinic acid ChemAxon average_mass 771.0127 ChemAxon mono_mass 770.509785132 ChemAxon smiles [H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC ChemAxon formula C42H75O10P ChemAxon inchi InChI=1S/C42H75O10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(46)52-40(38-51-53(47,48)50-36-39(44)35-43)37-49-41(45)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13-14,16-18,20,22,39-40,43-44H,3-10,12,15,19,21,23-38H2,1-2H3,(H,47,48)/b13-11-,16-14-,18-17-,22-20-/t39-,40+/m0/s1 ChemAxon inchikey SSJULPPOBKUTHM-MXRJECHTSA-N ChemAxon polar_surface_area 148.82 ChemAxon refractivity 218.18 ChemAxon polarizability 90.98 ChemAxon rotatable_bond_count 40 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge -1 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 292873 Specdb::MsMs 292874 Specdb::MsMs 292875 Specdb::MsMs 333193 Specdb::MsMs 333194 Specdb::MsMs 333195 Specdb::MsMs 2719488 Specdb::MsMs 2719489 Specdb::MsMs 2719490 Specdb::CMs 783267 Specdb::CMs 783268 Specdb::CMs 783269 Specdb::CMs 783270 Specdb::CMs 783271 Specdb::CMs 783272 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 24768093 52926484 89073