1.0 2020-03-07 07:03:33 UTC 2020-04-22 17:58:53 UTC BMDB0083311 BMDB83311 TG(a-15:0/i-16:0/8:0)[rac] 1-anteisopentadecanoyl-2-isohexadecanoyl-3-capryloyl-glycerol TG(39:0) TAG(39:0) Tracylglycerol(39:0) TG(a-15:0/i-16:0/8:0) Triacylglycerol Tracylglycerol(a-15:0/i-16:0/8:0) Triglyceride 1-anteisopentadecanoyl-2-isohexadecanoyl-3-octanoyl-glycerol TAG(a-15:0/i-16:0/8:0) TG(a-15:0/i-16:0/8:0)[rac] C42H80O6 681.096 680.595490296 (2R)-1-[(12-methyltetradecanoyl)oxy]-3-(octanoyloxy)propan-2-yl 14-methylpentadecanoate (2R)-1-[(12-methyltetradecanoyl)oxy]-3-(octanoyloxy)propan-2-yl 14-methylpentadecanoate [H][C@@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCC(C)C InChI=1S/C42H80O6/c1-6-8-9-20-27-32-40(43)46-35-39(36-47-41(44)33-28-23-18-15-14-17-22-26-31-38(5)7-2)48-42(45)34-29-24-19-13-11-10-12-16-21-25-30-37(3)4/h37-39H,6-36H2,1-5H3/t38?,39-/m1/s1 QAHPAOHOFQSWMP-KLMICZSBSA-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 9.79 ALOGPS logs -7.77 ALOGPS logp 14.61 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R)-1-[(12-methyltetradecanoyl)oxy]-3-(octanoyloxy)propan-2-yl 14-methylpentadecanoate ChemAxon average_mass 681.096 ChemAxon mono_mass 680.595490296 ChemAxon smiles [H][C@@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCC(C)C ChemAxon formula C42H80O6 ChemAxon inchi InChI=1S/C42H80O6/c1-6-8-9-20-27-32-40(43)46-35-39(36-47-41(44)33-28-23-18-15-14-17-22-26-31-38(5)7-2)48-42(45)34-29-24-19-13-11-10-12-16-21-25-30-37(3)4/h37-39H,6-36H2,1-5H3/t38?,39-/m1/s1 ChemAxon inchikey QAHPAOHOFQSWMP-KLMICZSBSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 199.78 ChemAxon polarizability 89.51 ChemAxon rotatable_bond_count 39 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 626359 Specdb::MsMs 626360 Specdb::MsMs 626361 Specdb::MsMs 2324323 Specdb::MsMs 2324324 Specdb::MsMs 2324325 Specdb::MsMs 2781538 Specdb::MsMs 2781539 Specdb::MsMs 2781540 Specdb::MsMs 2926930 Specdb::MsMs 2926931 Specdb::MsMs 2926932 Specdb::MsMs 2962104 Specdb::MsMs 2962105 Specdb::MsMs 2962106 Specdb::MsMs 2988602 Specdb::MsMs 2988603 Specdb::MsMs 2988604 FDB073748 74865873 131810075