1.0 2020-03-07 13:44:12 UTC 2020-04-22 18:37:01 UTC BMDB0089350 BMDB89350 TG(i-18:0/12:0/a-15:0)[rac] 1-isooctadecanoyl-2-dodecanoyl-3-anteisopentadecanoyl-glycerol Tracylglycerol(45:0) TG(45:0) Tracylglycerol(i-18:0/12:0/a-15:0) Triacylglycerol Triglyceride TAG(45:0) TAG(i-18:0/12:0/a-15:0) TG(i-18:0/12:0/a-15:0) TG(i-18:0/12:0/a-15:0)[rac] (2S)-2-(Dodecanoyloxy)-3-[(12-methyltetradecanoyl)oxy]propyl 16-methylheptadecanoic acid C48H92O6 765.258 764.689390682 (2S)-2-(dodecanoyloxy)-3-[(12-methyltetradecanoyl)oxy]propyl 16-methylheptadecanoate (2S)-2-(dodecanoyloxy)-3-[(12-methyltetradecanoyl)oxy]propyl 16-methylheptadecanoate [H][C@](COC(=O)CCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCC InChI=1S/C48H92O6/c1-6-8-9-10-11-16-25-30-35-40-48(51)54-45(42-53-47(50)39-34-29-24-20-19-22-27-32-37-44(5)7-2)41-52-46(49)38-33-28-23-18-15-13-12-14-17-21-26-31-36-43(3)4/h43-45H,6-42H2,1-5H3/t44?,45-/m0/s1 NFVRGQFKMHHTKF-AXFIPLKASA-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 10.20 ALOGPS logs -7.81 ALOGPS logp 17.28 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2-(dodecanoyloxy)-3-[(12-methyltetradecanoyl)oxy]propyl 16-methylheptadecanoate ChemAxon average_mass 765.258 ChemAxon mono_mass 764.689390682 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCC ChemAxon formula C48H92O6 ChemAxon inchi InChI=1S/C48H92O6/c1-6-8-9-10-11-16-25-30-35-40-48(51)54-45(42-53-47(50)39-34-29-24-20-19-22-27-32-37-44(5)7-2)41-52-46(49)38-33-28-23-18-15-13-12-14-17-21-26-31-36-43(3)4/h43-45H,6-42H2,1-5H3/t44?,45-/m0/s1 ChemAxon inchikey NFVRGQFKMHHTKF-AXFIPLKASA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 227.38 ChemAxon polarizability 102.07 ChemAxon rotatable_bond_count 45 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 587944 Specdb::MsMs 587945 Specdb::MsMs 587946 Specdb::MsMs 2369924 Specdb::MsMs 2369925 Specdb::MsMs 2369926 Specdb::MsMs 2475308 Specdb::MsMs 2475309 Specdb::MsMs 2475310 Specdb::MsMs 2491019 Specdb::MsMs 2491020 Specdb::MsMs 2491021 Specdb::MsMs 2907279 Specdb::MsMs 2907280 Specdb::MsMs 2907281 Specdb::MsMs 2982767 Specdb::MsMs 2982768 Specdb::MsMs 2982769 FDB079789 74871859 131816074