2.0 2012-07-30 14:55:18 -0600 2015-06-03 17:21:10 -0600 ECMDB21325 M2MDB001727 Cyclopropane phosphatidylglycerol (dioctadec-11,12-cyclo-anoyl, N-C18:0 cyclo) Cyclopropane phosphatidylglycerol (dioctadec-11,12-cyclo-anoyl, n-c18:0 cyclo) belongs to the class of Phosphatidylglycerols. These are glycerophosphoglycerols in which two saturated fatty acids are bonded to the 1-glycerol moiety through ester linkages. (inferred from compound structure) Cyclopropane phosphatidylglycerol (dioctadec-11,12-cyclo-anoyl, n-C18:0 cyclo) C44H82O10P 802.0896 801.564560356 1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}propan-2-yl 10-(2-hexylcyclopropyl)decanoate 1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}propan-2-yl 10-(2-hexylcyclopropyl)decanoate CCCCCCC1CC1CCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC(O)CO)OC(=O)CCCCCCCCCC1CC1CCCCCC InChI=1S/C44H83O10P/c1-3-5-7-19-25-37-31-39(37)27-21-15-11-9-13-17-23-29-43(47)51-35-42(36-53-55(49,50)52-34-41(46)33-45)54-44(48)30-24-18-14-10-12-16-22-28-40-32-38(40)26-20-8-6-4-2/h37-42,45-46H,3-36H2,1-2H3,(H,49,50)/p-1 ACOSNNHXZDLJJE-UHFFFAOYSA-M Membrane logp 8.33 ALOGPS logs -7.50 ALOGPS solubility 2.62e-05 g/l ALOGPS logp 12.05 ChemAxon pka_strongest_acidic 1.89 ChemAxon pka_strongest_basic -3 ChemAxon iupac 1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}propan-2-yl 10-(2-hexylcyclopropyl)decanoate ChemAxon average_mass 802.0896 ChemAxon mono_mass 801.564560356 ChemAxon smiles CCCCCCC1CC1CCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC(O)CO)OC(=O)CCCCCCCCCC1CC1CCCCCC ChemAxon formula C44H82O10P ChemAxon inchi InChI=1S/C44H83O10P/c1-3-5-7-19-25-37-31-39(37)27-21-15-11-9-13-17-23-29-43(47)51-35-42(36-53-55(49,50)52-34-41(46)33-45)54-44(48)30-24-18-14-10-12-16-22-28-40-32-38(40)26-20-8-6-4-2/h37-42,45-46H,3-36H2,1-2H3,(H,49,50)/p-1 ChemAxon inchikey ACOSNNHXZDLJJE-UHFFFAOYSA-M ChemAxon polar_surface_area 151.65 ChemAxon refractivity 217.98 ChemAxon polarizability 95.4 ChemAxon rotatable_bond_count 42 ChemAxon acceptor_count 6 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge -1 ChemAxon Glycerophospholipid metabolism ec00564 phospholipid biosynthesis I PHOSLIPSYN-PWY Specdb::NmrOneD 282479 Specdb::NmrOneD 282480 Specdb::NmrOneD 282481 Specdb::NmrOneD 282482 Specdb::NmrOneD 282483 Specdb::NmrOneD 282484 Specdb::NmrOneD 282485 Specdb::NmrOneD 282486 Specdb::NmrOneD 282487 Specdb::NmrOneD 282488 Specdb::NmrOneD 282489 Specdb::NmrOneD 282490 Specdb::NmrOneD 282491 Specdb::NmrOneD 282492 Specdb::NmrOneD 282493 Specdb::NmrOneD 282494 Specdb::NmrOneD 282495 Specdb::NmrOneD 282496 Specdb::NmrOneD 282497 Specdb::NmrOneD 282498 Specdb::MsMs 25472 Specdb::MsMs 25473 Specdb::MsMs 25474 Specdb::MsMs 32030 Specdb::MsMs 32031 Specdb::MsMs 32032 45479545 CPD0-2217 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 Kanehisa, M., Goto, S., Sato, Y., Furumichi, M., Tanabe, M. (2012). "KEGG for integration and interpretation of large-scale molecular data sets." Nucleic Acids Res 40:D109-D114. 22080510 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 Cyclopropane-fatty-acyl-phospholipid synthase P0A9H7 CFA_ECOLI cfa http://ecmdb.ca/proteins/P0A9H7.xml 2 S-Adenosylmethionine + PG(18:1(11Z)/18:1(11Z)) >2 S-Adenosylhomocysteine + Cyclopropane phosphatidylglycerol (dioctadec-11,12-cyclo-anoyl, N-C18:0 cyclo) +2 Hydrogen ion