1.0 2020-04-03 13:58:03 UTC 2020-04-03 13:58:04 UTC FDB097740 TG(15:0/18:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6] C57H102O6 883.437 882.767641004 (2S)-2-[(9Z)-octadec-9-enoyloxy]-3-(pentadecanoyloxy)propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (2S)-2-[(9Z)-octadec-9-enoyloxy]-3-(pentadecanoyloxy)propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate [H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-30-25-23-20-17-14-11-8-5-2/h8,11,15,17-18,20,25,30,54H,4-7,9-10,12-14,16,19,21-24,26-29,31-53H2,1-3H3/b11-8-,18-15-,20-17-,30-25-/t54-/m0/s1 QEYIHHBEALJAPR-QJGMYCCBSA-N belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Triacylglycerols Organic compounds Lipids and lipid-like molecules Glycerolipids Triradylcglycerols Aliphatic acyclic compounds Carbonyl compounds Carboxylic acid esters Fatty acid esters Hydrocarbon derivatives Organic oxides Tricarboxylic acids and derivatives Aliphatic acyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Fatty acid ester Fatty acyl Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Triacyl-sn-glycerol Tricarboxylic acid or derivatives logp 10.74 ALOGPS logs -8.05 ALOGPS solubility 8.05e-06 g/l ALOGPS logp 19.86 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2-[(9Z)-octadec-9-enoyloxy]-3-(pentadecanoyloxy)propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate ChemAxon average_mass 883.437 ChemAxon mono_mass 882.767641004 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC ChemAxon formula C57H102O6 ChemAxon inchi InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-30-25-23-20-17-14-11-8-5-2/h8,11,15,17-18,20,25,30,54H,4-7,9-10,12-14,16,19,21-24,26-29,31-53H2,1-3H3/b11-8-,18-15-,20-17-,30-25-/t54-/m0/s1 ChemAxon inchikey QEYIHHBEALJAPR-QJGMYCCBSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 280.2 ChemAxon polarizability 115.27 ChemAxon rotatable_bond_count 51 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 213072 Specdb::MsMs 604813 Specdb::MsMs 604814 Specdb::MsMs 604815 Specdb::MsMs 938404 Specdb::MsMs 938405 Specdb::MsMs 938406 Specdb::MsMs 2310069 Specdb::MsMs 2310070 Specdb::MsMs 2310071 Specdb::MsMs 2361002 Specdb::MsMs 2361003 Specdb::MsMs 2361004 Specdb::MsMs 2600831 Specdb::MsMs 2600832 Specdb::MsMs 2600833 Specdb::MsMs 3060199 Specdb::MsMs 3060200 Specdb::MsMs 3060201 Specdb::MsMs 3072699 Specdb::MsMs 3072700 Specdb::MsMs 3072701 Milk (Cow) Type 2 specific 177.433333 616.0 1.7 uM