1.0 2020-03-06 03:44:51 UTC 2020-04-22 17:05:06 UTC BMDB0074845 BMDB74845 TG(8:0/8:0/i-12:0) 1-capryloyl-2-capryloyl-3-isododecanoyl-glycerol TG(8:0/8:0/i-12:0) TG(28:0) Tag(8:0/8:0/i-12:0) Tag(28:0) Triacylglycerol(8:0/8:0/i-12:0) Triacylglycerol(28:0) Triacylglycerol Triglyceride Tracylglycerol(28:0) 1-octanoyl-2-octanoyl-3-isododecanoyl-glycerol Tracylglycerol(8:0/8:0/i-12:0) C31H58O6 526.799 526.423339588 (2S)-2,3-bis(octanoyloxy)propyl 10-methylundecanoate (2S)-2,3-bis(octanoyloxy)propyl 10-methylundecanoate [H][C@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCC InChI=1S/C31H58O6/c1-5-7-9-13-18-22-29(32)35-25-28(37-31(34)24-20-14-10-8-6-2)26-36-30(33)23-19-16-12-11-15-17-21-27(3)4/h27-28H,5-26H2,1-4H3/t28-/m0/s1 XBIYZIDGFSGBTD-NDEPHWFRSA-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 8.09 ALOGPS logs -7.35 ALOGPS logp 9.88 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2,3-bis(octanoyloxy)propyl 10-methylundecanoate ChemAxon average_mass 526.799 ChemAxon mono_mass 526.423339588 ChemAxon smiles [H][C@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCC ChemAxon formula C31H58O6 ChemAxon inchi InChI=1S/C31H58O6/c1-5-7-9-13-18-22-29(32)35-25-28(37-31(34)24-20-14-10-8-6-2)26-36-30(33)23-19-16-12-11-15-17-21-27(3)4/h27-28H,5-26H2,1-4H3/t28-/m0/s1 ChemAxon inchikey XBIYZIDGFSGBTD-NDEPHWFRSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 149.22 ChemAxon polarizability 66.26 ChemAxon rotatable_bond_count 29 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 622165 Specdb::MsMs 622166 Specdb::MsMs 622167 Specdb::MsMs 2450950 Specdb::MsMs 2450951 Specdb::MsMs 2450952 Specdb::MsMs 2461591 Specdb::MsMs 2461592 Specdb::MsMs 2461593 Specdb::MsMs 2487246 Specdb::MsMs 2487247 Specdb::MsMs 2487248 Specdb::MsMs 2638882 Specdb::MsMs 2638883 Specdb::MsMs 2638884 Specdb::MsMs 3100303 Specdb::MsMs 3100304 Specdb::MsMs 3100305 FDB043470 131778274