1.0 2020-03-04 17:43:30 UTC 2020-04-22 16:09:47 UTC BMDB0066110 BMDB66110 PE(MonoMe(9,5)/DiMe(13,5)) PE(MonoMe(9,5)/DiMe(13,5)) Phosphatidylethanolamine(9M5/13D5) Phosphatidylethanolamine(MonoMe(9,5)/DiMe(13,5)) PE(9M5/13D5) C48H84NO10P 866.155 865.583284425 (2-aminoethoxy)[(2R)-2-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-3-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}propoxy]phosphinic acid 2-aminoethoxy((2R)-2-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-3-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}propoxy)phosphinic acid [H]C1=C(CCCCC)OC(CCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCC2=C(C)C(C)=C(CCCCC)O2)=C1C InChI=1S/C48H84NO10P/c1-6-8-22-28-42-36-39(3)44(57-42)29-24-18-16-17-20-26-32-47(50)54-37-43(38-56-60(52,53)55-35-34-49)58-48(51)33-27-21-15-13-11-10-12-14-19-25-31-46-41(5)40(4)45(59-46)30-23-9-7-2/h36,43H,6-35,37-38,49H2,1-5H3,(H,52,53)/t43-/m1/s1 YZJFGAHPPSKFAG-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 -5.51 ALOGPS logp 12.62 ChemAxon pka_strongest_acidic 1.87 ChemAxon pka_strongest_basic 10 ChemAxon iupac (2-aminoethoxy)[(2R)-2-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-3-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}propoxy]phosphinic acid ChemAxon average_mass 866.155 ChemAxon mono_mass 865.583284425 ChemAxon smiles [H]C1=C(CCCCC)OC(CCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCC2=C(C)C(C)=C(CCCCC)O2)=C1C ChemAxon formula C48H84NO10P ChemAxon inchi InChI=1S/C48H84NO10P/c1-6-8-22-28-42-36-39(3)44(57-42)29-24-18-16-17-20-26-32-47(50)54-37-43(38-56-60(52,53)55-35-34-49)58-48(51)33-27-21-15-13-11-10-12-14-19-25-31-46-41(5)40(4)45(59-46)30-23-9-7-2/h36,43H,6-35,37-38,49H2,1-5H3,(H,52,53)/t43-/m1/s1 ChemAxon inchikey YZJFGAHPPSKFAG-VZUYHUTRSA-N ChemAxon polar_surface_area 160.66 ChemAxon refractivity 241.55 ChemAxon polarizability 105.09 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 2392120 Specdb::MsMs 2392121 Specdb::MsMs 2392122 Specdb::MsMs 2452531 Specdb::MsMs 2452532 Specdb::MsMs 2452533 Specdb::MsMs 2569664 Specdb::MsMs 2569665 Specdb::MsMs 2569666