2.0 2012-07-30 14:55:18 -0600 2015-06-03 17:21:09 -0600 ECMDB21322 M2MDB001724 Cyclopropane phosphatidylethanolamine (dihexadec-9,10-cyclo-anoyl, N-C16:0 cyclo) Cyclopropane phosphatidylethanolamine (dihexadec-9,10-cyclo-anoyl, n-c16:0 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 (dihexadec-9,10-cyclo-anoyl, n-C16:0 cyclo) C39H73NO8P 714.9726 714.507379829 N-{2-[(2,3-dihydroxypropyl phosphonato)oxy]ethyl}-8-(2-hexylcyclopropyl)-N-[8-(2-hexylcyclopropyl)octanoyl]octanamide N-{2-[(2,3-dihydroxypropyl phosphonato)oxy]ethyl}-8-(2-hexylcyclopropyl)-N-[8-(2-hexylcyclopropyl)octanoyl]octanamide CCCCCCC1CC1CCCCCCCC(=O)N(CCOP([O-])(=O)OCC(O)CO)C(=O)CCCCCCCC1CC1CCCCCC InChI=1S/C39H74NO8P/c1-3-5-7-15-21-33-29-35(33)23-17-11-9-13-19-25-38(43)40(27-28-47-49(45,46)48-32-37(42)31-41)39(44)26-20-14-10-12-18-24-36-30-34(36)22-16-8-6-4-2/h33-37,41-42H,3-32H2,1-2H3,(H,45,46)/p-1 DTFRUHREBAYLCS-UHFFFAOYSA-M Membrane logp 7.73 ALOGPS logs -7.27 ALOGPS solubility 3.98e-05 g/l ALOGPS logp 9.72 ChemAxon pka_strongest_acidic 1.9 ChemAxon pka_strongest_basic -3 ChemAxon iupac N-{2-[(2,3-dihydroxypropyl phosphonato)oxy]ethyl}-8-(2-hexylcyclopropyl)-N-[8-(2-hexylcyclopropyl)octanoyl]octanamide ChemAxon average_mass 714.9726 ChemAxon mono_mass 714.507379829 ChemAxon smiles CCCCCCC1CC1CCCCCCCC(=O)N(CCOP([O-])(=O)OCC(O)CO)C(=O)CCCCCCCC1CC1CCCCCC ChemAxon formula C39H73NO8P ChemAxon inchi InChI=1S/C39H74NO8P/c1-3-5-7-15-21-33-29-35(33)23-17-11-9-13-19-25-38(43)40(27-28-47-49(45,46)48-32-37(42)31-41)39(44)26-20-14-10-12-18-24-36-30-34(36)22-16-8-6-4-2/h33-37,41-42H,3-32H2,1-2H3,(H,45,46)/p-1 ChemAxon inchikey DTFRUHREBAYLCS-UHFFFAOYSA-M ChemAxon polar_surface_area 136.43 ChemAxon refractivity 195.98 ChemAxon polarizability 86.18 ChemAxon rotatable_bond_count 34 ChemAxon acceptor_count 6 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge -1 ChemAxon Specdb::NmrOneD 288775 Specdb::NmrOneD 288776 Specdb::NmrOneD 288777 Specdb::NmrOneD 288778 Specdb::NmrOneD 288779 Specdb::NmrOneD 288780 Specdb::NmrOneD 288781 Specdb::NmrOneD 288782 Specdb::NmrOneD 288783 Specdb::NmrOneD 288784 Specdb::NmrOneD 288785 Specdb::NmrOneD 288786 Specdb::NmrOneD 288787 Specdb::NmrOneD 288788 Specdb::NmrOneD 288789 Specdb::NmrOneD 288790 Specdb::NmrOneD 288791 Specdb::NmrOneD 288792 Specdb::NmrOneD 288793 Specdb::NmrOneD 288794 Specdb::MsMs 29708 Specdb::MsMs 29709 Specdb::MsMs 29710 Specdb::MsMs 36266 Specdb::MsMs 36267 Specdb::MsMs 36268 45479332 CPD0-2216 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 (dihexadec-9,10-cyclo-anoyl, N-C16:0 cyclo) +2 Hydrogen ion