1.0 2020-04-03 13:54:52 UTC 2020-04-03 13:54:53 UTC FDB097713 TG(13:0/18:1(9Z)/18:1(9Z))[iso3] C52H96O6 817.334 816.720690811 (2S)-1-[(9Z)-octadec-9-enoyloxy]-3-(tridecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate (2S)-1-[(9Z)-octadec-9-enoyloxy]-3-(tridecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate [H][C@](COC(=O)CCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC InChI=1S/C52H96O6/c1-4-7-10-13-16-19-22-24-26-28-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-29-27-25-23-20-17-14-11-8-5-2/h24-27,49H,4-23,28-48H2,1-3H3/b26-24-,27-25-/t49-/m0/s1 CKCCBJSARYBDHM-PTXHZILLSA-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 10.70 ALOGPS logs -8.04 ALOGPS solubility 7.49e-06 g/l ALOGPS logp 18.64 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-1-[(9Z)-octadec-9-enoyloxy]-3-(tridecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate ChemAxon average_mass 817.334 ChemAxon mono_mass 816.720690811 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC ChemAxon formula C52H96O6 ChemAxon inchi InChI=1S/C52H96O6/c1-4-7-10-13-16-19-22-24-26-28-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-29-27-25-23-20-17-14-11-8-5-2/h24-27,49H,4-23,28-48H2,1-3H3/b26-24-,27-25-/t49-/m0/s1 ChemAxon inchikey CKCCBJSARYBDHM-PTXHZILLSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 248.12 ChemAxon polarizability 108.57 ChemAxon rotatable_bond_count 49 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1303054 Specdb::MsMs 1303055 Specdb::MsMs 1303056 Specdb::MsMs 1417624 Specdb::MsMs 1417625 Specdb::MsMs 1417626 Milk (Cow) Type 2 specific 180.4 738.0 1.6 uM