1.0 2016-10-03 18:07:06 UTC 2020-05-11 19:11:36 UTC BMDB0010457 BMDB10457 TG(18:1(9Z)/18:1(11Z)/18:1(9Z))[iso3] TAG(18:1/18:1/18:1) Triacylglycerol TG(18:1/18:1/18:1) TG(54:3) Tracylglycerol(18:1/18:1/18:1) Triglyceride Tracylglycerol(54:3) 1-oleoyl-2-vaccenoyl-3-oleoyl-glycerol TAG(54:3) 1-(9Z-octadecenoyl)-2-(11Z-octadecenoyl)-3-(9Z-octadecenoyl)-glycerol TG(18:1(9Z)/18:1(11Z)/18:1(9Z)) C57H104O6 885.4321 884.78329106 1,3-bis[(9Z)-octadec-9-enoyloxy]propan-2-yl (11Z)-octadec-11-enoate 1,3-bis[(9Z)-octadec-9-enoyloxy]propan-2-yl (11Z)-octadec-11-enoate [H]C(COC(=O)CCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/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/h21,24-26,28-29,54H,4-20,22-23,27,30-53H2,1-3H3/b24-21-,28-25-,29-26- VCOQISMTLHMNRY-HGKIKGFLSA-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 Solid logp 10.81 ALOGPS logs -8.13 ALOGPS logp 20.51 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac 1,3-bis[(9Z)-octadec-9-enoyloxy]propan-2-yl (11Z)-octadec-11-enoate ChemAxon average_mass 885.4321 ChemAxon mono_mass 884.78329106 ChemAxon smiles [H]C(COC(=O)CCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/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/h21,24-26,28-29,54H,4-20,22-23,27,30-53H2,1-3H3/b24-21-,28-25-,29-26- ChemAxon inchikey VCOQISMTLHMNRY-HGKIKGFLSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 272.25 ChemAxon polarizability 116.42 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::MsMs 563764 Specdb::MsMs 563765 Specdb::MsMs 563766 Specdb::MsMs 2268478 Specdb::MsMs 2268479 Specdb::MsMs 2268480 Specdb::MsMs 2470569 Specdb::MsMs 2470570 Specdb::MsMs 2470571 Specdb::MsMs 2899776 Specdb::MsMs 2899777 Specdb::MsMs 2899778 Specdb::MsMs 3071073 Specdb::MsMs 3071074 Specdb::MsMs 3071075 Specdb::MsMs 3093241 Specdb::MsMs 3093242 Specdb::MsMs 3093243 All Tissues Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 53480521 88970 FDB112270