1.0 2020-04-03 14:02:03 UTC 2020-04-03 14:02:04 UTC FDB097756 SM(d16:0/18:1(11E)) C57H102O6 883.437 882.767641004 (2-{[(2S)-3-hydroxy-2-[(11Z)-octadec-11-enamido]hexadecyl phosphono]oxy}ethyl)trimethylazanium (2-{[(2S)-3-hydroxy-2-[(11Z)-octadec-11-enamido]hexadecyl phosphono]oxy}ethyl)trimethylazanium [H][C@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCC InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,28,34,37,54H,4-6,8-9,11-15,17-18,20-24,26-27,29-33,35-36,38-53H2,1-3H3/b10-7-,19-16-,28-25-,37-34-/t54-/m1/s1 QDQDETHJEUGTEX-DBKGETMJSA-N belongs to the class of organic compounds known as phosphocholines. Phosphocholines are compounds containing a [2-(trimethylazaniumyl)ethoxy]phosphonic acid or derivative. Phosphocholines Organic compounds Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts Aliphatic acyclic compounds Amines Carbonyl compounds Dialkyl phosphates Hydrocarbon derivatives N-acyl amines Organic oxides Organic salts Organic zwitterions Organopnictogen compounds Phosphoethanolamines Secondary alcohols Secondary carboxylic acid amides Tetraalkylammonium salts Alcohol Aliphatic acyclic compound Alkyl phosphate Amine Carbonyl group Carboxamide group Carboxylic acid derivative Dialkyl phosphate Fatty acyl Fatty amide Hydrocarbon derivative N-acyl-amine Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organic salt Organic zwitterion Organooxygen compound Organopnictogen compound Phosphocholine Phosphoethanolamine Phosphoric acid ester Secondary alcohol Secondary carboxylic acid amide Tetraalkylammonium salt logp 5.04 ALOGPS logs -7.39 ALOGPS solubility 3.07e-05 g/l ALOGPS logp 6.82 ChemAxon pka_strongest_acidic 1.87 ChemAxon pka_strongest_basic -1 ChemAxon iupac (2-{[(2S)-3-hydroxy-2-[(11Z)-octadec-11-enamido]hexadecyl phosphono]oxy}ethyl)trimethylazanium ChemAxon average_mass 883.437 ChemAxon mono_mass 882.767641004 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCC ChemAxon formula C57H102O6 ChemAxon inchi InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,28,34,37,54H,4-6,8-9,11-15,17-18,20-24,26-27,29-33,35-36,38-53H2,1-3H3/b10-7-,19-16-,28-25-,37-34-/t54-/m1/s1 ChemAxon inchikey QDQDETHJEUGTEX-DBKGETMJSA-N ChemAxon polar_surface_area 107.92 ChemAxon refractivity 214.1 ChemAxon polarizability 87.87 ChemAxon rotatable_bond_count 36 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1328878 Specdb::MsMs 1328879 Specdb::MsMs 1328880 Specdb::MsMs 1443205 Specdb::MsMs 1443206 Specdb::MsMs 1443207 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 97.208333 496.0 2.0 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