1.0 2020-04-03 13:51:18 UTC 2020-04-03 13:51:20 UTC FDB097691 SM(d16:0/17:1(10Z)) C38H77N2O6P 689.016 688.551925205 (2-{[(2S)-2-[(10Z)-heptadec-10-enamido]-3-hydroxyhexadecyl phosphono]oxy}ethyl)trimethylazanium (2-{[(2S)-2-[(10Z)-heptadec-10-enamido]-3-hydroxyhexadecyl phosphono]oxy}ethyl)trimethylazanium CCCCCCCCCCCCCC(O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCC\C=C/CCCCCC InChI=1S/C38H77N2O6P/c1-6-8-10-12-14-16-18-19-20-22-24-26-28-30-32-38(42)39-36(35-46-47(43,44)45-34-33-40(3,4)5)37(41)31-29-27-25-23-21-17-15-13-11-9-7-2/h16,18,36-37,41H,6-15,17,19-35H2,1-5H3,(H-,39,42,43,44)/b18-16-/t36-,37?/m0/s1 QOSMOMBZMDUVOZ-NBIQTFKDSA-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 Carboximidic acids Dialkyl phosphates Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Secondary alcohols Tetraalkylammonium salts Alcohol Aliphatic acyclic compound Alkyl phosphate Amine Carboximidic acid Carboximidic acid derivative Dialkyl phosphate Hydrocarbon derivative Organic 1,3-dipolar compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organic salt Organic zwitterion Organooxygen compound Organopnictogen compound Phosphocholine Phosphoric acid ester Propargyl-type 1,3-dipolar organic compound Secondary alcohol Tetraalkylammonium salt logp 4.84 ALOGPS logs -7.35 ALOGPS solubility 3.35e-05 g/l ALOGPS logp 6.38 ChemAxon pka_strongest_acidic 1.87 ChemAxon pka_strongest_basic -1 ChemAxon iupac (2-{[(2S)-2-[(10Z)-heptadec-10-enamido]-3-hydroxyhexadecyl phosphono]oxy}ethyl)trimethylazanium ChemAxon average_mass 689.016 ChemAxon mono_mass 688.551925205 ChemAxon smiles CCCCCCCCCCCCCC(O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCC\C=C/CCCCCC ChemAxon formula C38H77N2O6P ChemAxon inchi InChI=1S/C38H77N2O6P/c1-6-8-10-12-14-16-18-19-20-22-24-26-28-30-32-38(42)39-36(35-46-47(43,44)45-34-33-40(3,4)5)37(41)31-29-27-25-23-21-17-15-13-11-9-7-2/h16,18,36-37,41H,6-15,17,19-35H2,1-5H3,(H-,39,42,43,44)/b18-16-/t36-,37?/m0/s1 ChemAxon inchikey QOSMOMBZMDUVOZ-NBIQTFKDSA-N ChemAxon polar_surface_area 107.92 ChemAxon refractivity 209.49 ChemAxon polarizability 85.71 ChemAxon rotatable_bond_count 35 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1297450 Specdb::MsMs 1297451 Specdb::MsMs 1297452 Specdb::MsMs 1412071 Specdb::MsMs 1412072 Specdb::MsMs 1412073 Milk (Cow) Type 2 specific 252.615 1299.0 1.35 uM