2.0 2012-07-30 14:55:18 -0600 2015-06-03 17:21:10 -0600 ECMDB21324 M2MDB001726 Cyclopropane phosphatidylglycerol (dihexadec-9,10-cyclo-anoyl, N-C16:0 cyclo) Cyclopropane phosphatidylglycerol (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 phosphatidylglycerol (dihexadec-9,10-cyclo-anoyl, n-C16:0 cyclo) C40H74O10P 745.9833 745.5019601 1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-{[8-(2-hexylcyclopropyl)octanoyl]oxy}propan-2-yl 8-(2-hexylcyclopropyl)octanoate 1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-{[8-(2-hexylcyclopropyl)octanoyl]oxy}propan-2-yl 8-(2-hexylcyclopropyl)octanoate CCCCCCC1CC1CCCCCCCC(=O)OCC(COP([O-])(=O)OCC(O)CO)OC(=O)CCCCCCCC1CC1CCCCCC InChI=1S/C40H75O10P/c1-3-5-7-15-21-33-27-35(33)23-17-11-9-13-19-25-39(43)47-31-38(32-49-51(45,46)48-30-37(42)29-41)50-40(44)26-20-14-10-12-18-24-36-28-34(36)22-16-8-6-4-2/h33-38,41-42H,3-32H2,1-2H3,(H,45,46)/p-1 OBXHKDVMOWISFV-UHFFFAOYSA-M Membrane logp 7.61 ALOGPS logs -7.11 ALOGPS solubility 5.98e-05 g/l ALOGPS logp 10.27 ChemAxon pka_strongest_acidic 1.89 ChemAxon pka_strongest_basic -3 ChemAxon iupac 1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-{[8-(2-hexylcyclopropyl)octanoyl]oxy}propan-2-yl 8-(2-hexylcyclopropyl)octanoate ChemAxon average_mass 745.9833 ChemAxon mono_mass 745.5019601 ChemAxon smiles CCCCCCC1CC1CCCCCCCC(=O)OCC(COP([O-])(=O)OCC(O)CO)OC(=O)CCCCCCCC1CC1CCCCCC ChemAxon formula C40H74O10P ChemAxon inchi InChI=1S/C40H75O10P/c1-3-5-7-15-21-33-27-35(33)23-17-11-9-13-19-25-39(43)47-31-38(32-49-51(45,46)48-30-37(42)29-41)50-40(44)26-20-14-10-12-18-24-36-28-34(36)22-16-8-6-4-2/h33-38,41-42H,3-32H2,1-2H3,(H,45,46)/p-1 ChemAxon inchikey OBXHKDVMOWISFV-UHFFFAOYSA-M ChemAxon polar_surface_area 151.65 ChemAxon refractivity 199.58 ChemAxon polarizability 89.74 ChemAxon rotatable_bond_count 38 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 276358 Specdb::NmrOneD 276359 Specdb::NmrOneD 276360 Specdb::NmrOneD 276361 Specdb::NmrOneD 276362 Specdb::NmrOneD 276363 Specdb::NmrOneD 276364 Specdb::NmrOneD 276365 Specdb::NmrOneD 276366 Specdb::NmrOneD 276367 Specdb::NmrOneD 276368 Specdb::NmrOneD 276369 Specdb::NmrOneD 276370 Specdb::NmrOneD 276371 Specdb::NmrOneD 276372 Specdb::NmrOneD 276373 Specdb::NmrOneD 276374 Specdb::NmrOneD 276375 Specdb::NmrOneD 276376 Specdb::NmrOneD 276377 Specdb::MsMs 23756 Specdb::MsMs 23757 Specdb::MsMs 23758 Specdb::MsMs 30554 Specdb::MsMs 30555 Specdb::MsMs 30556 45479273 CPD0-2202 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(16:1(9Z)/16:1(9Z)) >2 S-Adenosylhomocysteine + Cyclopropane phosphatidylglycerol (dihexadec-9,10-cyclo-anoyl, N-C16:0 cyclo) +2 Hydrogen ion