1.0 2020-03-25 18:38:10 UTC 2020-04-22 19:11:23 UTC BMDB0098534 TG(15:0/O-18:0/18:4(6Z,9Z,12Z,15Z)) 1-Pentadecanoyl-2-octadecanyl-3-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-glycerol 1-Pentadecanoyl-2-stearyl-3-stearidonoyl-glycerol TAG(15:0/18:0/18:4) TAG(51:4) TG(15:0/18:0/18:4) TG(51:4) Tracylglycerol(15:0/18:0/18:4) Tracylglycerol(51:4) Triacylglycerol Triglyceride TG(15:0/o-18:0/18:4(6Z,9Z,12Z,15Z)) (2S)-2-(Octadecyloxy)-3-(pentadecanoyloxy)propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoic acid C54H98O5 827.373 826.741426256 (2S)-2-(octadecyloxy)-3-(pentadecanoyloxy)propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate (2S)-2-(octadecyloxy)-3-(pentadecanoyloxy)propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate [H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OCCCCCCCCCCCCCCCCCC InChI=1S/C54H98O5/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-57-52(50-58-53(55)47-44-41-38-35-32-24-21-18-15-12-9-6-3)51-59-54(56)48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,28,33,36,52H,4-7,9-10,12-16,18-19,21-25,27,29-32,34-35,37-51H2,1-3H3/b11-8-,20-17-,28-26-,36-33-/t52-/m0/s1 LFMSDWQCKVNZJS-BLQMRDPISA-N belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives Alkyldiacylglycerols Carbonyl compounds Carboxylic acid esters Dialkyl ethers Dicarboxylic acids and derivatives Fatty acid esters Glycerol ethers Hydrocarbon derivatives Organic oxides Aliphatic acyclic compound Alkyldiacylglycerol Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dialkyl ether Dicarboxylic acid or derivatives Ether Fatty acid ester Glycerol ether Glycerolipid Hydrocarbon derivative Octadecanoid Organic oxide Organic oxygen compound Organooxygen compound Aliphatic acyclic compounds logp 11.03 ALOGPS logs -8.16 ALOGPS logp 19.19 ChemAxon pka_strongest_basic -4.2 ChemAxon iupac (2S)-2-(octadecyloxy)-3-(pentadecanoyloxy)propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate ChemAxon average_mass 827.373 ChemAxon mono_mass 826.741426256 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OCCCCCCCCCCCCCCCCCC ChemAxon formula C54H98O5 ChemAxon inchi InChI=1S/C54H98O5/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-57-52(50-58-53(55)47-44-41-38-35-32-24-21-18-15-12-9-6-3)51-59-54(56)48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,28,33,36,52H,4-7,9-10,12-16,18-19,21-25,27,29-32,34-35,37-51H2,1-3H3/b11-8-,20-17-,28-26-,36-33-/t52-/m0/s1 ChemAxon inchikey LFMSDWQCKVNZJS-BLQMRDPISA-N ChemAxon polar_surface_area 61.83 ChemAxon refractivity 259.81 ChemAxon polarizability 110.31 ChemAxon rotatable_bond_count 49 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 305686 Specdb::MsMs 305687 Specdb::MsMs 305688 Specdb::MsMs 349144 Specdb::MsMs 349145 Specdb::MsMs 349146 Specdb::MsMs 2347976 Specdb::MsMs 2347977 Specdb::MsMs 2347978 Specdb::MsMs 2587651 Specdb::MsMs 2587652 Specdb::MsMs 2587653 131754942