2.0 2012-07-30 14:55:18 -0600 2015-06-03 17:21:09 -0600 ECMDB21323 M2MDB001725 Cyclopropane phosphatidylethanolamine (dioctadec-11,12-cyclo-anoyl, N-C18:0 cyclo) Cyclopropane phosphatidylethanolamine (dioctadec-11,12-cyclo-anoyl, n-c18:0 cyclo) belongs to the class of N-acyl Amines. These are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. (inferred from compound structure) Cyclopropane phosphatidylethanolamine (dioctadec-11,12-cyclo-anoyl, n-C18:0 cyclo C43H81NO8P 771.0789 770.569980085 N-{2-[(2,3-dihydroxypropyl phosphonato)oxy]ethyl}-10-(2-hexylcyclopropyl)-N-[10-(2-hexylcyclopropyl)decanoyl]decanamide N-{2-[(2,3-dihydroxypropyl phosphonato)oxy]ethyl}-10-(2-hexylcyclopropyl)-N-[10-(2-hexylcyclopropyl)decanoyl]decanamide CCCCCCC1CC1CCCCCCCCCC(=O)N(CCOP([O-])(=O)OCC(O)CO)C(=O)CCCCCCCCCC1CC1CCCCCC InChI=1S/C43H82NO8P/c1-3-5-7-19-25-37-33-39(37)27-21-15-11-9-13-17-23-29-42(47)44(31-32-51-53(49,50)52-36-41(46)35-45)43(48)30-24-18-14-10-12-16-22-28-40-34-38(40)26-20-8-6-4-2/h37-41,45-46H,3-36H2,1-2H3,(H,49,50)/p-1 HCFAHMIUAQMBSN-UHFFFAOYSA-M Membrane logp 8.53 ALOGPS logs -7.46 ALOGPS solubility 2.71e-05 g/l ALOGPS logp 11.5 ChemAxon pka_strongest_acidic 1.9 ChemAxon pka_strongest_basic -3 ChemAxon iupac N-{2-[(2,3-dihydroxypropyl phosphonato)oxy]ethyl}-10-(2-hexylcyclopropyl)-N-[10-(2-hexylcyclopropyl)decanoyl]decanamide ChemAxon average_mass 771.0789 ChemAxon mono_mass 770.569980085 ChemAxon smiles CCCCCCC1CC1CCCCCCCCCC(=O)N(CCOP([O-])(=O)OCC(O)CO)C(=O)CCCCCCCCCC1CC1CCCCCC ChemAxon formula C43H81NO8P ChemAxon inchi InChI=1S/C43H82NO8P/c1-3-5-7-19-25-37-33-39(37)27-21-15-11-9-13-17-23-29-42(47)44(31-32-51-53(49,50)52-36-41(46)35-45)43(48)30-24-18-14-10-12-16-22-28-40-34-38(40)26-20-8-6-4-2/h37-41,45-46H,3-36H2,1-2H3,(H,49,50)/p-1 ChemAxon inchikey HCFAHMIUAQMBSN-UHFFFAOYSA-M ChemAxon polar_surface_area 136.43 ChemAxon refractivity 214.38 ChemAxon polarizability 93.9 ChemAxon rotatable_bond_count 38 ChemAxon acceptor_count 6 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge -1 ChemAxon Specdb::NmrOneD 346128 Specdb::NmrOneD 346129 Specdb::NmrOneD 346130 Specdb::NmrOneD 346131 Specdb::NmrOneD 346132 Specdb::NmrOneD 346133 Specdb::NmrOneD 346134 Specdb::NmrOneD 346135 Specdb::NmrOneD 346136 Specdb::NmrOneD 346137 Specdb::NmrOneD 346138 Specdb::NmrOneD 346139 Specdb::NmrOneD 346140 Specdb::NmrOneD 346141 Specdb::NmrOneD 346142 Specdb::NmrOneD 346143 Specdb::NmrOneD 346144 Specdb::NmrOneD 346145 Specdb::NmrOneD 346146 Specdb::NmrOneD 346147 Specdb::MsMs 26549 Specdb::MsMs 26550 Specdb::MsMs 26551 Specdb::MsMs 33107 Specdb::MsMs 33108 Specdb::MsMs 33109 45479516 CPD0-2218 Cyclopropane-fatty-acyl-phospholipid synthase P0A9H7 CFA_ECOLI cfa http://ecmdb.ca/proteins/P0A9H7.xml 2 S-Adenosylmethionine + PE(14:0/14:0) >2 S-Adenosylhomocysteine + Cyclopropane phosphatidylethanolamine (dioctadec-11,12-cyclo-anoyl, N-C18:0 cyclo) +2 Hydrogen ion