1.0 2020-03-04 17:42:32 UTC 2020-04-22 16:09:26 UTC BMDB0066054 BMDB66054 PE(DiMe(13,5)/DiMe(11,3)) PE(DiMe(13,5)/DiMe(11,3)) Phosphatidylethanolamine(13D5/11D3) Phosphatidylethanolamine(DiMe(13,5)/DiMe(11,3)) PE(13D5/11D3) C49H86NO10P 880.1816 879.598934489 (2-aminoethoxy)[(2R)-3-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-2-{[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy]phosphinic acid 2-aminoethoxy((2R)-3-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-2-{[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy)phosphinic acid CCCCCC1=C(C)C(C)=C(CCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCC2=C(C)C(C)=C(CCC)O2)O1 InChI=1S/C49H86NO10P/c1-7-9-24-30-45-41(5)42(6)47(60-45)32-26-20-16-12-10-11-13-18-22-27-33-48(51)55-37-43(38-57-61(53,54)56-36-35-50)58-49(52)34-28-23-19-15-14-17-21-25-31-46-40(4)39(3)44(59-46)29-8-2/h43H,7-38,50H2,1-6H3,(H,53,54)/t43-/m1/s1 NKKQINAZXXBALB-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. 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 7.68 ALOGPS logs -5.55 ALOGPS logp 13.14 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-{[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy]phosphinic acid ChemAxon average_mass 880.1816 ChemAxon mono_mass 879.598934489 ChemAxon smiles CCCCCC1=C(C)C(C)=C(CCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCC2=C(C)C(C)=C(CCC)O2)O1 ChemAxon formula C49H86NO10P ChemAxon inchi InChI=1S/C49H86NO10P/c1-7-9-24-30-45-41(5)42(6)47(60-45)32-26-20-16-12-10-11-13-18-22-27-33-48(51)55-37-43(38-57-61(53,54)56-36-35-50)58-49(52)34-28-23-19-15-14-17-21-25-31-46-40(4)39(3)44(59-46)29-8-2/h43H,7-38,50H2,1-6H3,(H,53,54)/t43-/m1/s1 ChemAxon inchikey NKKQINAZXXBALB-VZUYHUTRSA-N ChemAxon polar_surface_area 160.66 ChemAxon refractivity 246.59 ChemAxon polarizability 107.05 ChemAxon rotatable_bond_count 41 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 889867 Specdb::MsMs 889868 Specdb::MsMs 889869 Specdb::MsMs 932038 Specdb::MsMs 932039 Specdb::MsMs 932040 Specdb::MsMs 2721333 Specdb::MsMs 2721334 Specdb::MsMs 2721335 Specdb::MsMs 2745114 Specdb::MsMs 2745115 Specdb::MsMs 2745116 Specdb::MsMs 2960484 Specdb::MsMs 2960485 Specdb::MsMs 2960486