1.0 2020-03-04 17:42:34 UTC 2020-04-22 16:09:26 UTC BMDB0066056 BMDB66056 PE(DiMe(13,5)/DiMe(13,5)) PE(DiMe(13,5)/DiMe(13,5)) Phosphatidylethanolamine(13D5/13D5) Phosphatidylethanolamine(DiMe(13,5)/DiMe(13,5)) PE(13D5/13D5) C53H94NO10P 936.2879 935.661534745 (2-aminoethoxy)[(2R)-2,3-bis({[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy})propoxy]phosphinic acid 2-aminoethoxy((2R)-2,3-bis({[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)CCCCCCCCCCCCC2=C(C)C(C)=C(CCCCC)O2)O1 InChI=1S/C53H94NO10P/c1-7-9-27-33-48-43(3)45(5)50(63-48)35-29-23-19-15-11-13-17-21-25-31-37-52(55)59-41-47(42-61-65(57,58)60-40-39-54)62-53(56)38-32-26-22-18-14-12-16-20-24-30-36-51-46(6)44(4)49(64-51)34-28-10-8-2/h47H,7-42,54H2,1-6H3,(H,57,58)/t47-/m1/s1 STZVDMLJLPGTBD-QZNUWAOFSA-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 8.12 ALOGPS logs -5.63 ALOGPS logp 14.91 ChemAxon pka_strongest_acidic 1.87 ChemAxon pka_strongest_basic 10 ChemAxon iupac (2-aminoethoxy)[(2R)-2,3-bis({[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy})propoxy]phosphinic acid ChemAxon average_mass 936.2879 ChemAxon mono_mass 935.661534745 ChemAxon smiles CCCCCC1=C(C)C(C)=C(CCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCC2=C(C)C(C)=C(CCCCC)O2)O1 ChemAxon formula C53H94NO10P ChemAxon inchi InChI=1S/C53H94NO10P/c1-7-9-27-33-48-43(3)45(5)50(63-48)35-29-23-19-15-11-13-17-21-25-31-37-52(55)59-41-47(42-61-65(57,58)60-40-39-54)62-53(56)38-32-26-22-18-14-12-16-20-24-30-36-51-46(6)44(4)49(64-51)34-28-10-8-2/h47H,7-42,54H2,1-6H3,(H,57,58)/t47-/m1/s1 ChemAxon inchikey STZVDMLJLPGTBD-QZNUWAOFSA-N ChemAxon polar_surface_area 160.66 ChemAxon refractivity 265 ChemAxon polarizability 115.94 ChemAxon rotatable_bond_count 45 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 2269999 Specdb::MsMs 2270000 Specdb::MsMs 2270001 Specdb::MsMs 2377418 Specdb::MsMs 2377419 Specdb::MsMs 2377420 Specdb::MsMs 3072453 Specdb::MsMs 3072454 Specdb::MsMs 3072455