2.0 2015-09-08 17:50:28 -0600 2016-09-13 16:35:49 -0600 ECMDB24260 M2MDB006377 PA(18:0/18:0) NULL C39H77O8P 705.011 704.535606437 [(2R)-2,3-bis(octadecanoyloxy)propoxy]phosphonic acid distearoyl phosphatidic acid [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)/t37-/m1/s1 YFWHNAWEOZTIPI-DIPNUNPCSA-N logp 9.36 ALOGPS logs -7.03 ALOGPS solubility 6.63e-05 g/l ALOGPS logp 13.66 ChemAxon pka_strongest_acidic 1.32 ChemAxon pka_strongest_basic -6.7 ChemAxon iupac [(2R)-2,3-bis(octadecanoyloxy)propoxy]phosphonic acid ChemAxon average_mass 705.011 ChemAxon mono_mass 704.535606437 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCC ChemAxon formula C39H77O8P 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)/t37-/m1/s1 ChemAxon inchikey YFWHNAWEOZTIPI-DIPNUNPCSA-N ChemAxon polar_surface_area 119.36 ChemAxon refractivity 196.98 ChemAxon polarizability 88.14 ChemAxon rotatable_bond_count 40 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon phospholipid biosynthesis I (18:0, 18:0) PW001001 Metabolic Specdb::CMs 1089544 Specdb::NmrOneD 322332 Specdb::NmrOneD 322333 Specdb::NmrOneD 322334 Specdb::NmrOneD 322335 Specdb::NmrOneD 322336 Specdb::NmrOneD 322337 Specdb::NmrOneD 322338 Specdb::NmrOneD 322339 Specdb::NmrOneD 322340 Specdb::NmrOneD 322341 Specdb::NmrOneD 322342 Specdb::NmrOneD 322343 Specdb::NmrOneD 322344 Specdb::NmrOneD 322345 Specdb::NmrOneD 322346 Specdb::NmrOneD 322347 Specdb::NmrOneD 322348 Specdb::NmrOneD 322349 Specdb::NmrOneD 322350 Specdb::NmrOneD 322351 Specdb::MsMs 23807 Specdb::MsMs 23808 Specdb::MsMs 23809 Specdb::MsMs 30605 Specdb::MsMs 30606 Specdb::MsMs 30607 Phosphatidate cytidylyltransferase P0ABG1 CDSA_ECOLI cdsA http://ecmdb.ca/proteins/P0ABG1.xml 1-acyl-sn-glycerol-3-phosphate acyltransferase P26647 PLSC_ECOLI plsC http://ecmdb.ca/proteins/P26647.xml acyl-[acp] + LPA(18:0/0:0) > PA(18:0/18:0) + a holo-[acyl-carrier protein] PW_R003736 long-chain fatty acyl-CoA + LPA(18:0/0:0) > PA(18:0/18:0) + Coenzyme A PW_R003737 Cytidine triphosphate + Hydrogen ion + PA(18:0/18:0) > Pyrophosphate + CDP-1,2-Dioctadecanoylglycerol PW_R003738