2.0 2012-05-31 14:46:29 -0600 2015-06-03 17:20:04 -0600 ECMDB20469 M2MDB001287 Distearoyl phosphatidate Distearoyl phosphatidate is a member of the chemical class known as Fatty Acid Esters. These are carboxylic ester derivatives of a fatty acid. Phosphatidates are precursors for many phosphoglycerides found in animals, plants and microbes including L-1-phosphatidylserine, L-1-phosphatidyl-ethanolamine, and cardiolipin. Distearoyl phosphatidate Distearoyl phosphatidic acid C39H75O8P 702.9818 702.519955888 (2R)-1-(octadecanoyloxy)-3-(phosphonatooxy)propan-2-yl octadecanoate (2R)-1-(octadecanoyloxy)-3-(phosphonatooxy)propan-2-yl octadecanoate [H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCCCC InChI=1S/C39H77O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3,(H2,42,43,44)/p-2/t37-/m1/s1 YFWHNAWEOZTIPI-DIPNUNPCSA-L Inner membrane Membrane Outer membrane logp 9.12 ALOGPS logs -7.23 ALOGPS solubility 4.34e-05 g/l ALOGPS logp 13.66 ChemAxon pka_strongest_acidic 1.32 ChemAxon pka_strongest_basic -6.7 ChemAxon iupac (2R)-1-(octadecanoyloxy)-3-(phosphonatooxy)propan-2-yl octadecanoate ChemAxon average_mass 702.9818 ChemAxon mono_mass 702.519955888 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCCCC ChemAxon formula C39H75O8P ChemAxon inchi InChI=1S/C39H77O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3,(H2,42,43,44)/p-2/t37-/m1/s1 ChemAxon inchikey YFWHNAWEOZTIPI-DIPNUNPCSA-L ChemAxon polar_surface_area 125.02 ChemAxon refractivity 194.73 ChemAxon polarizability 87.41 ChemAxon rotatable_bond_count 40 ChemAxon acceptor_count 5 ChemAxon donor_count 0 ChemAxon physiological_charge -2 ChemAxon formal_charge -2 ChemAxon Specdb::NmrOneD 261408 Specdb::NmrOneD 261409 Specdb::NmrOneD 261410 Specdb::NmrOneD 261411 Specdb::NmrOneD 261412 Specdb::NmrOneD 261413 Specdb::NmrOneD 261414 Specdb::NmrOneD 261415 Specdb::NmrOneD 261416 Specdb::NmrOneD 261417 Specdb::NmrOneD 261418 Specdb::NmrOneD 261419 Specdb::NmrOneD 261420 Specdb::NmrOneD 261421 Specdb::NmrOneD 261422 Specdb::NmrOneD 261423 Specdb::NmrOneD 261424 Specdb::NmrOneD 261425 Specdb::NmrOneD 261426 Specdb::NmrOneD 261427 Specdb::MsMs 28691 Specdb::MsMs 28692 Specdb::MsMs 28693 Specdb::MsMs 35249 Specdb::MsMs 35250 Specdb::MsMs 35251 25200924 CPD0-1423 Keseler, I. M., Collado-Vides, J., Santos-Zavaleta, A., Peralta-Gil, M., Gama-Castro, S., Muniz-Rascado, L., Bonavides-Martinez, C., Paley, S., Krummenacker, M., Altman, T., Kaipa, P., Spaulding, A., Pacheco, J., Latendresse, M., Fulcher, C., Sarker, M., Shearer, A. G., Mackie, A., Paulsen, I., Gunsalus, R. P., Karp, P. D. (2011). "EcoCyc: a comprehensive database of Escherichia coli biology." Nucleic Acids Res 39:D583-D590. 21097882 Yurtsever D. (2007). Fatty acid methyl ester profiling of Enterococcus and Esherichia coli for microbial source tracking. M.sc. Thesis. Villanova University: U.S.A 1-acyl-sn-glycerol-3-phosphate acyltransferase P26647 PLSC_ECOLI plsC http://ecmdb.ca/proteins/P26647.xml