1.0 2020-03-04 17:43:03 UTC 2020-04-22 16:09:37 UTC BMDB0066084 BMDB66084 PE(MonoMe(11,3)/DiMe(9,3)) PE(MonoMe(11,3)/DiMe(9,3)) Phosphatidylethanolamine(11M3/9D3) Phosphatidylethanolamine(MonoMe(11,3)/DiMe(9,3)) PE(11M3/9D3) C42H72NO10P 781.9955 781.489384041 (2-aminoethoxy)[(2R)-2-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}-3-{[11-(3-methyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy]phosphinic acid 2-aminoethoxy((2R)-2-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}-3-{[11-(3-methyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy)phosphinic acid [H]C1=C(CCC)OC(CCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCC2=C(C)C(C)=C(CCC)O2)=C1C InChI=1S/C42H72NO10P/c1-6-22-36-30-33(3)38(51-36)24-18-14-10-8-9-11-16-20-26-41(44)48-31-37(32-50-54(46,47)49-29-28-43)52-42(45)27-21-17-13-12-15-19-25-40-35(5)34(4)39(53-40)23-7-2/h30,37H,6-29,31-32,43H2,1-5H3,(H,46,47)/t37-/m1/s1 JBMBWUYTJAATSR-DIPNUNPCSA-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 6.64 ALOGPS logs -5.39 ALOGPS logp 9.96 ChemAxon pka_strongest_acidic 1.87 ChemAxon pka_strongest_basic 10 ChemAxon iupac (2-aminoethoxy)[(2R)-2-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}-3-{[11-(3-methyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy]phosphinic acid ChemAxon average_mass 781.9955 ChemAxon mono_mass 781.489384041 ChemAxon smiles [H]C1=C(CCC)OC(CCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCC2=C(C)C(C)=C(CCC)O2)=C1C ChemAxon formula C42H72NO10P ChemAxon inchi InChI=1S/C42H72NO10P/c1-6-22-36-30-33(3)38(51-36)24-18-14-10-8-9-11-16-20-26-41(44)48-31-37(32-50-54(46,47)49-29-28-43)52-42(45)27-21-17-13-12-15-19-25-40-35(5)34(4)39(53-40)23-7-2/h30,37H,6-29,31-32,43H2,1-5H3,(H,46,47)/t37-/m1/s1 ChemAxon inchikey JBMBWUYTJAATSR-DIPNUNPCSA-N ChemAxon polar_surface_area 160.66 ChemAxon refractivity 213.95 ChemAxon polarizability 92.23 ChemAxon rotatable_bond_count 35 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 905098 Specdb::MsMs 905099 Specdb::MsMs 905100 Specdb::MsMs 950920 Specdb::MsMs 950921 Specdb::MsMs 950922 Specdb::MsMs 2746531 Specdb::MsMs 2746532 Specdb::MsMs 2746533 Specdb::MsMs 2931990 Specdb::MsMs 2931991 Specdb::MsMs 2931992 Specdb::MsMs 3036605 Specdb::MsMs 3036606 Specdb::MsMs 3036607