1.0 2020-03-04 17:42:36 UTC 2020-04-22 16:09:27 UTC BMDB0066058 BMDB66058 PE(DiMe(13,5)/DiMe(9,5)) PE(DiMe(13,5)/DiMe(9,5)) Phosphatidylethanolamine(13D5/9D5) Phosphatidylethanolamine(DiMe(13,5)/DiMe(9,5)) PE(13D5/9D5) C49H86NO10P 880.1816 879.598934489 (2-aminoethoxy)[(2R)-2-{[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyl]oxy}-3-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}propoxy]phosphinic acid 2-aminoethoxy((2R)-2-{[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyl]oxy}-3-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}propoxy)phosphinic acid CCCCCC1=C(C)C(C)=C(CCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCC2=C(C)C(C)=C(CCCCC)O2)O1 InChI=1S/C49H86NO10P/c1-7-9-23-29-44-39(3)41(5)46(59-44)31-25-19-15-13-11-12-14-16-21-27-33-48(51)55-37-43(38-57-61(53,54)56-36-35-50)58-49(52)34-28-22-18-17-20-26-32-47-42(6)40(4)45(60-47)30-24-10-8-2/h43H,7-38,50H2,1-6H3,(H,53,54)/t43-/m1/s1 KGXSJVZKWYUWOJ-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 7.66 ALOGPS logs -5.55 ALOGPS logp 13.14 ChemAxon pka_strongest_acidic 1.87 ChemAxon pka_strongest_basic 10 ChemAxon iupac (2-aminoethoxy)[(2R)-2-{[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyl]oxy}-3-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]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)CCCCCCCCC2=C(C)C(C)=C(CCCCC)O2)O1 ChemAxon formula C49H86NO10P ChemAxon inchi InChI=1S/C49H86NO10P/c1-7-9-23-29-44-39(3)41(5)46(59-44)31-25-19-15-13-11-12-14-16-21-27-33-48(51)55-37-43(38-57-61(53,54)56-36-35-50)58-49(52)34-28-22-18-17-20-26-32-47-42(6)40(4)45(60-47)30-24-10-8-2/h43H,7-38,50H2,1-6H3,(H,53,54)/t43-/m1/s1 ChemAxon inchikey KGXSJVZKWYUWOJ-VZUYHUTRSA-N ChemAxon polar_surface_area 160.66 ChemAxon refractivity 246.59 ChemAxon polarizability 107.4 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 917731 Specdb::MsMs 917732 Specdb::MsMs 917733 Specdb::MsMs 966745 Specdb::MsMs 966746 Specdb::MsMs 966747 Specdb::MsMs 2425810 Specdb::MsMs 2425811 Specdb::MsMs 2425812 Specdb::MsMs 2509042 Specdb::MsMs 2509043 Specdb::MsMs 2509044 Specdb::MsMs 2969938 Specdb::MsMs 2969939 Specdb::MsMs 2969940