1.0 2019-08-07 19:48:29 UTC 2025-11-19 03:04:44 UTC FDB034746 PE(MonoMe(9,5)/MonoMe(13,5)) C47H82NO10P 852.1284 851.567634361 (2-aminoethoxy)[(2R)-3-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}-2-{[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy}propoxy]phosphinic acid 2-aminoethoxy((2R)-3-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}-2-{[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy}propoxy)phosphinic acid [H]C1=C(CCCCC)OC(CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC2=C(C)C([H])=C(CCCCC)O2)COP(O)(=O)OCCN)=C1C InChI=1S/C47H82NO10P/c1-5-7-21-27-41-35-39(3)44(56-41)29-23-17-13-11-9-10-12-14-20-26-32-47(50)58-43(38-55-59(51,52)54-34-33-48)37-53-46(49)31-25-19-16-15-18-24-30-45-40(4)36-42(57-45)28-22-8-6-2/h35-36,43H,5-34,37-38,48H2,1-4H3,(H,51,52)/t43-/m1/s1 XHRKARRIWCHBLV-VZUYHUTRSA-N This compound belongs to the class of organic compounds known as phosphatidylethanolamines. These are glycerophosphoetahnolamines in which two fatty acids are bonded to the glycerol moiety through ester linkages. Phosphatidylethanolamines Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Aromatic heteromonocyclic compounds Amino acids and derivatives Carbonyl compounds Carboxylic acid esters Dialkyl phosphates Dicarboxylic acids and derivatives Fatty acid esters Furanoid fatty acids Furans Heteroaromatic compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organopnictogen compounds Oxacyclic compounds Phosphoethanolamines Alkyl phosphate Amine Amino acid or derivatives Aromatic heteromonocyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Diacylglycero-3-phosphoethanolamine Dialkyl phosphate Dicarboxylic acid or derivatives Fatty acid ester Fatty acyl Furan Furanoid fatty acid Heteroaromatic compound Hydrocarbon derivative Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Phosphoethanolamine Phosphoric acid ester Primary aliphatic amine Primary amine logp 7.63 ALOGPS logs -5.52 ALOGPS solubility 2.58e-03 g/l ALOGPS logp 12.11 ChemAxon pka_strongest_acidic 1.87 ChemAxon pka_strongest_basic 10 ChemAxon iupac (2-aminoethoxy)[(2R)-3-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}-2-{[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy}propoxy]phosphinic acid ChemAxon average_mass 852.1284 ChemAxon mono_mass 851.567634361 ChemAxon smiles [H]C1=C(CCCCC)OC(CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC2=C(C)C([H])=C(CCCCC)O2)COP(O)(=O)OCCN)=C1C ChemAxon formula C47H82NO10P ChemAxon inchi InChI=1S/C47H82NO10P/c1-5-7-21-27-41-35-39(3)44(56-41)29-23-17-13-11-9-10-12-14-20-26-32-47(50)58-43(38-55-59(51,52)54-34-33-48)37-53-46(49)31-25-19-16-15-18-24-30-45-40(4)36-42(57-45)28-22-8-6-2/h35-36,43H,5-34,37-38,48H2,1-4H3,(H,51,52)/t43-/m1/s1 ChemAxon inchikey XHRKARRIWCHBLV-VZUYHUTRSA-N ChemAxon polar_surface_area 160.66 ChemAxon refractivity 236.51 ChemAxon polarizability 103.08 ChemAxon rotatable_bond_count 41 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 915718 Specdb::MsMs 915719 Specdb::MsMs 915720 Specdb::MsMs 964243 Specdb::MsMs 964244 Specdb::MsMs 964245 Specdb::MsMs 2384864 Specdb::MsMs 2384865 Specdb::MsMs 2384866 Specdb::MsMs 2770541 Specdb::MsMs 2770542 Specdb::MsMs 2770543 Specdb::MsMs 2909019 Specdb::MsMs 2909020 Specdb::MsMs 2909021 HMDB0061550 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 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