2.0 2015-09-08 17:49:19 -0600 2015-12-09 15:40:03 -0700 ECMDB24100 M2MDB006217 DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z)/0:0) DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z)/0:0) belongs to the family of Diacylglycerols. These are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z)/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway. C45H70O5 691.05 690.522325354 (2R)-2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (2R)-2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate [H][C@@](O)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC InChI=1S/C45H70O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-42-43(46)41-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24-25,27-28,30,34,36,43,46H,3-4,6,8-10,15-16,21,23,26,29,31-33,35,37-42H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-,36-34-/t43-/m1/s1 FQPOTKWFERNZCE-DYINNSHSSA-N logp 8.70 ALOGPS logs -7.59 ALOGPS solubility 1.79e-05 g/l ALOGPS logp 13.19 ChemAxon pka_strongest_acidic 13.63 ChemAxon pka_strongest_basic -3.4 ChemAxon iupac (2R)-2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate ChemAxon average_mass 691.05 ChemAxon mono_mass 690.522325354 ChemAxon smiles [H][C@@](O)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC ChemAxon formula C45H70O5 ChemAxon inchi InChI=1S/C45H70O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-42-43(46)41-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24-25,27-28,30,34,36,43,46H,3-4,6,8-10,15-16,21,23,26,29,31-33,35,37-42H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-,36-34-/t43-/m1/s1 ChemAxon inchikey FQPOTKWFERNZCE-DYINNSHSSA-N ChemAxon polar_surface_area 72.83 ChemAxon refractivity 223.76 ChemAxon polarizability 83.87 ChemAxon rotatable_bond_count 35 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 241737 Specdb::CMs 737278 Specdb::CMs 737279 Specdb::NmrOneD 272958 Specdb::NmrOneD 272959 Specdb::NmrOneD 272960 Specdb::NmrOneD 272961 Specdb::NmrOneD 272962 Specdb::NmrOneD 272963 Specdb::NmrOneD 272964 Specdb::NmrOneD 272965 Specdb::NmrOneD 272966 Specdb::NmrOneD 272967 Specdb::NmrOneD 272968 Specdb::NmrOneD 272969 Specdb::NmrOneD 272970 Specdb::NmrOneD 272971 Specdb::NmrOneD 272972 Specdb::NmrOneD 272973 Specdb::NmrOneD 272974 Specdb::NmrOneD 272975 Specdb::NmrOneD 272976 Specdb::NmrOneD 272977 Specdb::MsMs 2349143 Specdb::MsMs 2349144 Specdb::MsMs 2349145 Specdb::MsMs 2586907 Specdb::MsMs 2586908 Specdb::MsMs 2586909 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