1.0 2020-04-03 05:39:32 UTC 2020-04-03 05:39:34 UTC FDB097418 PC(O-16:0/20:5(5Z,8Z,11Z,14Z,17Z)) C55H96O6 853.367 852.720690811 (2-{[(2R)-3-(hexadecyloxy)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium (2-{[(2R)-3-(hexadecyloxy)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium [H][C@](COC(=O)CCCCCCC\C=C/CCCC)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC InChI=1S/C55H96O6/c1-4-7-10-13-16-19-22-24-26-27-29-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-25-23-20-17-14-11-8-5-2/h15-16,18-19,24-26,28-30,52H,4-14,17,20-23,27,31-51H2,1-3H3/b18-15-,19-16-,26-24-,28-25-,30-29-/t52-/m0/s1 CGPMDMDZQFZLHH-JOBYQNAZSA-N belongs to the class of organic compounds known as 1-alkyl,2-acylglycero-3-phosphocholines. These are glycerophosphocholines that carry exactly one acyl chain attached to the glycerol moiety through an ester linkage at the O2-position, and one alkyl chain attached through an ether linkage at the O1-position. 1-alkyl,2-acylglycero-3-phosphocholines Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Aliphatic acyclic compounds Amines Carbonyl compounds Carboxylic acid esters Dialkyl ethers Dialkyl phosphates Fatty acid esters Glycerol ethers Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organic salts Organopnictogen compounds Phosphocholines Tetraalkylammonium salts 1-alkyl,2-acylglycero-3-phosphocholine Aliphatic acyclic compound Alkyl phosphate Amine Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dialkyl ether Dialkyl phosphate Ether Fatty acid ester Fatty acyl Glycerol ether Hydrocarbon derivative Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organic salt Organonitrogen compound Organooxygen compound Organopnictogen compound Phosphocholine Phosphoric acid ester Quaternary ammonium salt Tetraalkylammonium salt 1-alkyl,2-acylglycerophosphocholines 2-acyl-1-alkyl-sn-glycero-3-phosphocholine phosphatidylcholine O-36:5 logp 6.00 ALOGPS logs -7.37 ALOGPS solubility 3.49e-05 g/l ALOGPS logp 8.46 ChemAxon pka_strongest_acidic 1.86 ChemAxon pka_strongest_basic -4.1 ChemAxon iupac (2-{[(2R)-3-(hexadecyloxy)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium ChemAxon average_mass 853.367 ChemAxon mono_mass 852.720690811 ChemAxon smiles [H][C@](COC(=O)CCCCCCC\C=C/CCCC)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC ChemAxon formula C55H96O6 ChemAxon inchi InChI=1S/C55H96O6/c1-4-7-10-13-16-19-22-24-26-27-29-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-25-23-20-17-14-11-8-5-2/h15-16,18-19,24-26,28-30,52H,4-14,17,20-23,27,31-51H2,1-3H3/b18-15-,19-16-,26-24-,28-25-,30-29-/t52-/m0/s1 ChemAxon inchikey CGPMDMDZQFZLHH-JOBYQNAZSA-N ChemAxon polar_surface_area 94.12 ChemAxon refractivity 240.1 ChemAxon polarizability 93.52 ChemAxon rotatable_bond_count 39 ChemAxon acceptor_count 4 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 2589613 Specdb::MsMs 2589614 Specdb::MsMs 2589615 Specdb::MsMs 2826019 Specdb::MsMs 2826020 Specdb::MsMs 2826021 Specdb::MsMs 2856930 Specdb::MsMs 2856931 Specdb::MsMs 2856932 Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Milk (Cow) Type 2 specific 66.733333 314.0 0.041 uM Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823