1.0 2020-03-07 11:42:51 UTC 2020-04-22 18:25:31 UTC BMDB0087528 BMDB87528 TG(i-17:0/i-15:0/a-17:0)[rac] 1-isoheptadecanoyl-2-isopentadecanoyl-3-anteisoheptadecanoyl-glycerol Tracylglycerol(i-17:0/i-15:0/a-17:0) Triacylglycerol TG(i-17:0/i-15:0/a-17:0)[rac] TAG(i-17:0/i-15:0/a-17:0) Triglyceride TG(i-17:0/i-15:0/a-17:0) Tracylglycerol(49:0) TAG(49:0) TG(49:0) (2S)-3-[(15-Methylhexadecanoyl)oxy]-2-[(13-methyltetradecanoyl)oxy]propyl 14-methylhexadecanoic acid C52H100O6 821.366 820.75199094 (2S)-3-[(15-methylhexadecanoyl)oxy]-2-[(13-methyltetradecanoyl)oxy]propyl 14-methylhexadecanoate (2S)-3-[(15-methylhexadecanoyl)oxy]-2-[(13-methyltetradecanoyl)oxy]propyl 14-methylhexadecanoate [H][C@](COC(=O)CCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCC(C)C InChI=1S/C52H100O6/c1-7-48(6)40-34-28-22-16-11-12-18-24-30-36-42-51(54)57-45-49(58-52(55)43-37-31-25-19-13-15-21-27-33-39-47(4)5)44-56-50(53)41-35-29-23-17-10-8-9-14-20-26-32-38-46(2)3/h46-49H,7-45H2,1-6H3/t48?,49-/m0/s1 ZZBUUANPRWAJEJ-NGOJWKRASA-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 10.23 ALOGPS logs -7.92 ALOGPS logp 18.9 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-3-[(15-methylhexadecanoyl)oxy]-2-[(13-methyltetradecanoyl)oxy]propyl 14-methylhexadecanoate ChemAxon average_mass 821.366 ChemAxon mono_mass 820.75199094 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCC(C)C ChemAxon formula C52H100O6 ChemAxon inchi InChI=1S/C52H100O6/c1-7-48(6)40-34-28-22-16-11-12-18-24-30-36-42-51(54)57-45-49(58-52(55)43-37-31-25-19-13-15-21-27-33-39-47(4)5)44-56-50(53)41-35-29-23-17-10-8-9-14-20-26-32-38-46(2)3/h46-49H,7-45H2,1-6H3/t48?,49-/m0/s1 ChemAxon inchikey ZZBUUANPRWAJEJ-NGOJWKRASA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 245.73 ChemAxon polarizability 110.31 ChemAxon rotatable_bond_count 48 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 659383 Specdb::MsMs 659384 Specdb::MsMs 659385 Specdb::MsMs 2294082 Specdb::MsMs 2294083 Specdb::MsMs 2294084 Specdb::MsMs 2506262 Specdb::MsMs 2506263 Specdb::MsMs 2506264 Specdb::MsMs 2641285 Specdb::MsMs 2641286 Specdb::MsMs 2641287 Specdb::MsMs 2821497 Specdb::MsMs 2821498 Specdb::MsMs 2821499 Specdb::MsMs 2993870 Specdb::MsMs 2993871 Specdb::MsMs 2993872 FDB077968 74870062 131814264