1.0 2020-03-25 21:14:56 UTC 2020-04-22 19:15:42 UTC BMDB0099217 TG(18:0/15:0/16:1(9Z)) 1-Octadecanoyl-2-pentadecanoyl-3-(9Z-hexadecenoyl)-glycerol 1-Stearoyl-2-pentadecanoyl-3-palmitoleoyl-glycerol TAG(18:0/15:0/16:1) TAG(49:1) TG(18:0/15:0/16:1) TG(49:1) Tracylglycerol(18:0/15:0/16:1) Tracylglycerol(49:1) Triacylglycerol Triglyceride TG(18:0/15:0/16:1(9Z)) C52H98O6 819.35 818.736340876 (2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-(pentadecanoyloxy)propyl octadecanoate (2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-(pentadecanoyloxy)propyl octadecanoate [H][C@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCC InChI=1S/C52H98O6/c1-4-7-10-13-16-19-22-25-26-28-31-33-36-39-42-45-51(54)57-48-49(58-52(55)46-43-40-37-34-29-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-30-27-23-20-17-14-11-8-5-2/h20,23,49H,4-19,21-22,24-48H2,1-3H3/b23-20-/t49-/m1/s1 ZPPRXSIIYZXCGY-KMTXBVSESA-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. Organic compounds Lipids and lipid-like molecules Glycerolipids Triradylcglycerols Triacylglycerols 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 Aliphatic acyclic compounds logp 10.65 ALOGPS logs -7.87 ALOGPS logp 19.01 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-(pentadecanoyloxy)propyl octadecanoate ChemAxon average_mass 819.35 ChemAxon mono_mass 818.736340876 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCC ChemAxon formula C52H98O6 ChemAxon inchi InChI=1S/C52H98O6/c1-4-7-10-13-16-19-22-25-26-28-31-33-36-39-42-45-51(54)57-48-49(58-52(55)46-43-40-37-34-29-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-30-27-23-20-17-14-11-8-5-2/h20,23,49H,4-19,21-22,24-48H2,1-3H3/b23-20-/t49-/m1/s1 ChemAxon inchikey ZPPRXSIIYZXCGY-KMTXBVSESA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 247.01 ChemAxon polarizability 109.91 ChemAxon rotatable_bond_count 50 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 609478 Specdb::MsMs 609479 Specdb::MsMs 609480 Specdb::MsMs 940375 Specdb::MsMs 940376 Specdb::MsMs 940377 Specdb::MsMs 2433739 Specdb::MsMs 2433740 Specdb::MsMs 2433741 Specdb::MsMs 2481424 Specdb::MsMs 2481425 Specdb::MsMs 2481426 Specdb::MsMs 2686095 Specdb::MsMs 2686096 Specdb::MsMs 2686097 Specdb::MsMs 2795348 Specdb::MsMs 2795349 Specdb::MsMs 2795350 Specdb::MsMs 2992445 Specdb::MsMs 2992446 Specdb::MsMs 2992447 131755744