1.0 2020-02-10 19:46:32 UTC 2020-04-22 15:54:46 UTC BMDB0063693 BMDB63693 TG(18:1(11Z)/18:1(11Z)/18:1(11Z)) Triacylglycerol TG(18:1/18:1/18:1) TG(54:3) Tracylglycerol(18:1/18:1/18:1) Triglyceride 1-Vaccenoyl-2-vaccenoyl-3-vaccenoyl-glycerol Tracylglycerol(54:3) TAG(54:3) 1-(11Z-Octadecenoyl)-2-(11Z-octadecenoyl)-3-(11Z-octadecenoyl)-glycerol TAG(18:1/18:1/18:1) TG(18:1(11Z)/18:1(11Z)/18:1(11Z)) C57H104O6 885.4321 884.78329106 1,3-bis[(11Z)-octadec-11-enoyloxy]propan-2-yl (11Z)-octadec-11-enoate 1,3-bis[(11Z)-octadec-11-enoyloxy]propan-2-yl (11Z)-octadec-11-enoate [H]\C(CCCCCC)=C(/[H])CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC\C([H])=C(\[H])CCCCCC)OC(=O)CCCCCCCCC\C([H])=C(\[H])CCCCCC InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h19-24,54H,4-18,25-53H2,1-3H3/b22-19-,23-20-,24-21- JSSROPRCXOAGCW-BUTYCLJRSA-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 10.80 ALOGPS logs -8.13 ALOGPS logp 20.51 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac 1,3-bis[(11Z)-octadec-11-enoyloxy]propan-2-yl (11Z)-octadec-11-enoate ChemAxon average_mass 885.4321 ChemAxon mono_mass 884.78329106 ChemAxon smiles [H]\C(CCCCCC)=C(/[H])CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC\C([H])=C(\[H])CCCCCC)OC(=O)CCCCCCCCC\C([H])=C(\[H])CCCCCC ChemAxon formula C57H104O6 ChemAxon inchi InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h19-24,54H,4-18,25-53H2,1-3H3/b22-19-,23-20-,24-21- ChemAxon inchikey JSSROPRCXOAGCW-BUTYCLJRSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 272.25 ChemAxon polarizability 117.33 ChemAxon rotatable_bond_count 53 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::CMs 208418 Specdb::MsMs 653689 Specdb::MsMs 653690 Specdb::MsMs 653691 Specdb::MsMs 1460561 Specdb::MsMs 1460562 Specdb::MsMs 1460563 Specdb::MsMs 2574109 Specdb::MsMs 2574110 Specdb::MsMs 2574111 Specdb::MsMs 2750677 Specdb::MsMs 2750678 Specdb::MsMs 2750679 Specdb::MsMs 2779882 Specdb::MsMs 2779883 Specdb::MsMs 2779884 Specdb::MsMs 2927827 Specdb::MsMs 2927828 Specdb::MsMs 2927829 Specdb::MsMs 3069144 Specdb::MsMs 3069145 Specdb::MsMs 3069146 Milk Whole milk Mottram HR, Evershed RP: Elucidation of the composition of bovine milk fat triacylglycerols using high-performance liquid chromatography-atmospheric pressure chemical ionisation mass spectrometry. J Chromatogr A. 2001 Aug 17;926(2):239-53. 11556330 14029830