1.0 2020-02-10 19:45:22 UTC 2020-04-22 15:54:36 UTC BMDB0063665 BMDB63665 SM C16:1 C40H80N2O6P 716.0468 715.575399814 {[(2S,3R,11E)-2-[(9E)-hexadec-9-enamido]-3-hydroxynonadec-11-en-1-yl]oxy}[2-(trimethylazaniumyl)ethoxy]phosphinic acid [(2S,3R,11E)-2-[(9E)-hexadec-9-enamido]-3-hydroxynonadec-11-en-1-yl]oxy(2-(trimethylammonio)ethoxy)phosphinic acid CCCCCCC\C=C\CCCCCCC[C@@H](O)[C@H](COP(O)(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCC\C=C\CCCCCC InChI=1S/C40H79N2O6P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-39(43)38(37-48-49(45,46)47-36-35-42(3,4)5)41-40(44)34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h17-20,38-39,43H,6-16,21-37H2,1-5H3,(H-,41,44,45,46)/p+1/b19-17+,20-18+/t38-,39+/m0/s1 ZKIVREDSEABFBU-NDBDZNEVSA-O belongs to the class of organic compounds known as phosphocholines. Phosphocholines are compounds containing a [2-(trimethylazaniumyl)ethoxy]phosphonic acid or derivative. Organic compounds Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts Phosphocholines Amines Carbonyl compounds Dialkyl phosphates Hydrocarbon derivatives N-acyl amines Organic cations Organic oxides Organic salts 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 cation Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organic salt Organooxygen compound Organopnictogen compound Phosphocholine Phosphoethanolamine Phosphoric acid ester Secondary alcohol Secondary carboxylic acid amide Tetraalkylammonium salt Aliphatic acyclic compounds logp 4.99 ALOGPS logs -7.22 ALOGPS logp 6.9 ChemAxon pka_strongest_acidic 1.87 ChemAxon pka_strongest_basic -1 ChemAxon iupac {[(2S,3R,11E)-2-[(9E)-hexadec-9-enamido]-3-hydroxynonadec-11-en-1-yl]oxy}[2-(trimethylazaniumyl)ethoxy]phosphinic acid ChemAxon average_mass 716.0468 ChemAxon mono_mass 715.575399814 ChemAxon smiles CCCCCCC\C=C\CCCCCCC[C@@H](O)[C@H](COP(O)(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCC\C=C\CCCCCC ChemAxon formula C40H80N2O6P ChemAxon inchi InChI=1S/C40H79N2O6P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-39(43)38(37-48-49(45,46)47-36-35-42(3,4)5)41-40(44)34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h17-20,38-39,43H,6-16,21-37H2,1-5H3,(H-,41,44,45,46)/p+1/b19-17+,20-18+/t38-,39+/m0/s1 ChemAxon inchikey ZKIVREDSEABFBU-NDBDZNEVSA-O ChemAxon polar_surface_area 105.09 ChemAxon refractivity 220.94 ChemAxon polarizability 90.16 ChemAxon rotatable_bond_count 36 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 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::CMs 758335 Specdb::CMs 758336 Specdb::CMs 758337 Specdb::CMs 758338 Specdb::CMs 758339 Specdb::CMs 758340 Specdb::MsMs 302410 Specdb::MsMs 302411 Specdb::MsMs 302412 Specdb::MsMs 2284024 Specdb::MsMs 2284025 Specdb::MsMs 2284026 124202091 FDB031404 89104