2.0 2015-09-08 17:49:18 -0600 2015-12-09 15:40:02 -0700 ECMDB24099 M2MDB006216 DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z)/0:0) DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z)/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(5Z,8Z,11Z)/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-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (2R)-2-hydroxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate [H][C@@](O)(COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)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/h5,7,11,13,17-20,22,24-25,27-28,30-31,33-34,36,43,46H,3-4,6,8-10,12,14-16,21,23,26,29,32,35,37-42H2,1-2H3/b7-5-,13-11-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-,36-34-/t43-/m1/s1 FHSCQUBTCPBPOZ-OKLWLNEQSA-N logp 8.75 ALOGPS logs -7.60 ALOGPS solubility 1.73e-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-[(5Z,8Z,11Z)-icosa-5,8,11-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)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)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/h5,7,11,13,17-20,22,24-25,27-28,30-31,33-34,36,43,46H,3-4,6,8-10,12,14-16,21,23,26,29,32,35,37-42H2,1-2H3/b7-5-,13-11-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-,36-34-/t43-/m1/s1 ChemAxon inchikey FHSCQUBTCPBPOZ-OKLWLNEQSA-N ChemAxon polar_surface_area 72.83 ChemAxon refractivity 223.76 ChemAxon polarizability 85.24 ChemAxon rotatable_bond_count 35 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 737276 Specdb::CMs 737277 Specdb::NmrOneD 260968 Specdb::NmrOneD 260969 Specdb::NmrOneD 260970 Specdb::NmrOneD 260971 Specdb::NmrOneD 260972 Specdb::NmrOneD 260973 Specdb::NmrOneD 260974 Specdb::NmrOneD 260975 Specdb::NmrOneD 260976 Specdb::NmrOneD 260977 Specdb::NmrOneD 260978 Specdb::NmrOneD 260979 Specdb::NmrOneD 260980 Specdb::NmrOneD 260981 Specdb::NmrOneD 260982 Specdb::NmrOneD 260983 Specdb::NmrOneD 260984 Specdb::NmrOneD 260985 Specdb::NmrOneD 260986 Specdb::NmrOneD 260987 Specdb::MsMs 2755531 Specdb::MsMs 2755532 Specdb::MsMs 2755533 Specdb::MsMs 2954265 Specdb::MsMs 2954266 Specdb::MsMs 2954267 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