1.0 2020-03-04 17:43:01 UTC 2020-04-22 16:09:36 UTC BMDB0066082 BMDB66082 PE(MonoMe(11,3)/DiMe(11,5)) PE(MonoMe(11,3)/DiMe(11,5)) Phosphatidylethanolamine(11M3/11D5) Phosphatidylethanolamine(MonoMe(11,3)/DiMe(11,5)) PE(11M3/11D5) C46H80NO10P 838.1019 837.551984297 (2-aminoethoxy)[(2R)-2-{[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyl]oxy}-3-{[11-(3-methyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy]phosphinic acid 2-aminoethoxy((2R)-2-{[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyl]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)CCCCCCCCCCC2=C(C)C(C)=C(CCCCC)O2)=C1C InChI=1S/C46H80NO10P/c1-6-8-21-28-43-38(4)39(5)44(57-43)29-23-18-14-10-12-16-20-25-31-46(49)56-41(36-54-58(50,51)53-33-32-47)35-52-45(48)30-24-19-15-11-9-13-17-22-27-42-37(3)34-40(55-42)26-7-2/h34,41H,6-33,35-36,47H2,1-5H3,(H,50,51)/t41-/m1/s1 GVWDGLVDLCSHFR-VQJSHJPSSA-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 7.41 ALOGPS logs -5.54 ALOGPS logp 11.73 ChemAxon pka_strongest_acidic 1.87 ChemAxon pka_strongest_basic 10 ChemAxon iupac (2-aminoethoxy)[(2R)-2-{[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyl]oxy}-3-{[11-(3-methyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy]phosphinic acid ChemAxon average_mass 838.1019 ChemAxon mono_mass 837.551984297 ChemAxon smiles [H]C1=C(CCC)OC(CCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCC2=C(C)C(C)=C(CCCCC)O2)=C1C ChemAxon formula C46H80NO10P ChemAxon inchi InChI=1S/C46H80NO10P/c1-6-8-21-28-43-38(4)39(5)44(57-43)29-23-18-14-10-12-16-20-25-31-46(49)56-41(36-54-58(50,51)53-33-32-47)35-52-45(48)30-24-19-15-11-9-13-17-22-27-42-37(3)34-40(55-42)26-7-2/h34,41H,6-33,35-36,47H2,1-5H3,(H,50,51)/t41-/m1/s1 ChemAxon inchikey GVWDGLVDLCSHFR-VQJSHJPSSA-N ChemAxon polar_surface_area 160.66 ChemAxon refractivity 232.35 ChemAxon polarizability 100.53 ChemAxon rotatable_bond_count 39 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 915505 Specdb::MsMs 915506 Specdb::MsMs 915507 Specdb::MsMs 963985 Specdb::MsMs 963986 Specdb::MsMs 963987 Specdb::MsMs 2347931 Specdb::MsMs 2347932 Specdb::MsMs 2347933 Specdb::MsMs 2380476 Specdb::MsMs 2380477 Specdb::MsMs 2380478 Specdb::MsMs 2557788 Specdb::MsMs 2557789 Specdb::MsMs 2557790