1.0 2020-03-04 17:42:39 UTC 2020-04-22 16:09:28 UTC BMDB0066061 BMDB66061 PE(DiMe(13,5)/MonoMe(13,5)) PE(DiMe(13,5)/MonoMe(13,5)) Phosphatidylethanolamine(13D5/13M5) Phosphatidylethanolamine(DiMe(13,5)/MonoMe(13,5)) PE(13D5/13M5) C52H92NO10P 922.2613 921.645884681 (2-aminoethoxy)[(2R)-3-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-2-{[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy}propoxy]phosphinic acid 2-aminoethoxy((2R)-3-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]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)CCCCCCCCCCCCC2=C(C)C(C)=C(CCCCC)O2)COP(O)(=O)OCCN)=C1C InChI=1S/C52H92NO10P/c1-6-8-26-32-46-40-43(3)48(61-46)33-28-22-18-14-10-13-17-21-25-31-37-52(55)62-47(42-60-64(56,57)59-39-38-53)41-58-51(54)36-30-24-20-16-12-11-15-19-23-29-35-50-45(5)44(4)49(63-50)34-27-9-7-2/h40,47H,6-39,41-42,53H2,1-5H3,(H,56,57)/t47-/m1/s1 SFDVEJFAUFZEKM-QZNUWAOFSA-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. Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Phosphatidylethanolamines 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 Aromatic heteromonocyclic compounds logp 8.19 ALOGPS logs -5.59 ALOGPS logp 14.4 ChemAxon pka_strongest_acidic 1.87 ChemAxon pka_strongest_basic 10 ChemAxon iupac (2-aminoethoxy)[(2R)-3-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-2-{[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy}propoxy]phosphinic acid ChemAxon average_mass 922.2613 ChemAxon mono_mass 921.645884681 ChemAxon smiles [H]C1=C(CCCCC)OC(CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC2=C(C)C(C)=C(CCCCC)O2)COP(O)(=O)OCCN)=C1C ChemAxon formula C52H92NO10P ChemAxon inchi InChI=1S/C52H92NO10P/c1-6-8-26-32-46-40-43(3)48(61-46)33-28-22-18-14-10-13-17-21-25-31-37-52(55)62-47(42-60-64(56,57)59-39-38-53)41-58-51(54)36-30-24-20-16-12-11-15-19-23-29-35-50-45(5)44(4)49(63-50)34-27-9-7-2/h40,47H,6-39,41-42,53H2,1-5H3,(H,56,57)/t47-/m1/s1 ChemAxon inchikey SFDVEJFAUFZEKM-QZNUWAOFSA-N ChemAxon polar_surface_area 160.66 ChemAxon refractivity 259.96 ChemAxon polarizability 113.65 ChemAxon rotatable_bond_count 45 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 883561 Specdb::MsMs 883562 Specdb::MsMs 883563 Specdb::MsMs 924076 Specdb::MsMs 924077 Specdb::MsMs 924078 Specdb::MsMs 2276454 Specdb::MsMs 2276455 Specdb::MsMs 2276456 Specdb::MsMs 2913029 Specdb::MsMs 2913030 Specdb::MsMs 2913031 Specdb::MsMs 3092446 Specdb::MsMs 3092447 Specdb::MsMs 3092448