1.0 2020-03-04 17:42:44 UTC 2020-04-22 16:09:30 UTC BMDB0066066 BMDB66066 PE(DiMe(9,3)/DiMe(9,3)) PE(DiMe(9,3)/DiMe(9,3)) Phosphatidylethanolamine(9D3/9D3) Phosphatidylethanolamine(DiMe(9,3)/DiMe(9,3)) PE(9D3/9D3) C41H70NO10P 767.969 767.473733977 (2-aminoethoxy)[(2R)-2,3-bis({[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy})propoxy]phosphinic acid 2-aminoethoxy((2R)-2,3-bis({[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy})propoxy)phosphinic acid CCCC1=C(C)C(C)=C(CCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCC2=C(C)C(C)=C(CCC)O2)O1 InChI=1S/C41H70NO10P/c1-7-21-36-31(3)33(5)38(51-36)23-17-13-9-11-15-19-25-40(43)47-29-35(30-49-53(45,46)48-28-27-42)50-41(44)26-20-16-12-10-14-18-24-39-34(6)32(4)37(52-39)22-8-2/h35H,7-30,42H2,1-6H3,(H,45,46)/t35-/m1/s1 JZTBVIMTIWLPNI-PGUFJCEWSA-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 6.31 ALOGPS logs -5.40 ALOGPS logp 9.58 ChemAxon pka_strongest_acidic 1.87 ChemAxon pka_strongest_basic 10 ChemAxon iupac (2-aminoethoxy)[(2R)-2,3-bis({[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy})propoxy]phosphinic acid ChemAxon average_mass 767.969 ChemAxon mono_mass 767.473733977 ChemAxon smiles CCCC1=C(C)C(C)=C(CCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCC2=C(C)C(C)=C(CCC)O2)O1 ChemAxon formula C41H70NO10P ChemAxon inchi InChI=1S/C41H70NO10P/c1-7-21-36-31(3)33(5)38(51-36)23-17-13-9-11-15-19-25-40(43)47-29-35(30-49-53(45,46)48-28-27-42)50-41(44)26-20-16-12-10-14-18-24-39-34(6)32(4)37(52-39)22-8-2/h35H,7-30,42H2,1-6H3,(H,45,46)/t35-/m1/s1 ChemAxon inchikey JZTBVIMTIWLPNI-PGUFJCEWSA-N ChemAxon polar_surface_area 160.66 ChemAxon refractivity 209.79 ChemAxon polarizability 89.95 ChemAxon rotatable_bond_count 33 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 897871 Specdb::MsMs 897872 Specdb::MsMs 897873 Specdb::MsMs 941971 Specdb::MsMs 941972 Specdb::MsMs 941973 Specdb::MsMs 2456481 Specdb::MsMs 2456482 Specdb::MsMs 2456483 Specdb::MsMs 2479159 Specdb::MsMs 2479160 Specdb::MsMs 2479161 Specdb::MsMs 3079791 Specdb::MsMs 3079792 Specdb::MsMs 3079793