1.0 2016-10-03 18:06:57 UTC 2020-05-11 19:25:24 UTC BMDB0010450 BMDB10450 TG(18:1(9Z)/14:0/20:4(5Z,8Z,11Z,14Z))[iso6] C55H96O6 853.3471 852.720690804 (2R)-3-[(9Z)-octadec-9-enoyloxy]-2-(tetradecanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (2R)-3-[(9Z)-octadec-9-enoyloxy]-2-(tetradecanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate [H][C@@](COC(=O)CCCCCCC\C=C/CCCCCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCC InChI=1S/C55H96O6/c1-4-7-10-13-16-19-22-24-26-27-29-31-34-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-32-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-33-30-28-25-23-20-17-14-11-8-5-2/h16,19,24-26,28-29,31,36,39,52H,4-15,17-18,20-23,27,30,32-35,37-38,40-51H2,1-3H3/b19-16-,26-24-,28-25-,31-29-,39-36-/t52-/m1/s1 JBTFUWBVCCYOPB-QFDXCUKSSA-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 10.71 ALOGPS logs -8.12 ALOGPS logp 18.89 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R)-3-[(9Z)-octadec-9-enoyloxy]-2-(tetradecanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate ChemAxon average_mass 853.3471 ChemAxon mono_mass 852.720690804 ChemAxon smiles [H][C@@](COC(=O)CCCCCCC\C=C/CCCCCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCC ChemAxon formula C55H96O6 ChemAxon inchi InChI=1S/C55H96O6/c1-4-7-10-13-16-19-22-24-26-27-29-31-34-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-32-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-33-30-28-25-23-20-17-14-11-8-5-2/h16,19,24-26,28-29,31,36,39,52H,4-15,17-18,20-23,27,30,32-35,37-38,40-51H2,1-3H3/b19-16-,26-24-,28-25-,31-29-,39-36-/t52-/m1/s1 ChemAxon inchikey JBTFUWBVCCYOPB-QFDXCUKSSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 265.28 ChemAxon polarizability 109.78 ChemAxon rotatable_bond_count 49 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 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 53480514