1.0 2020-03-25 18:04:17 UTC 2020-04-22 19:08:49 UTC BMDB0098131 TG(15:0/22:1(13Z)/18:4(6Z,9Z,12Z,15Z)) 1-Pentadecanoyl-2-(13Z-docosenoyl)-3-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-glycerol 1-Pentadecanoyl-2-erucoyl-3-stearidonoyl-glycerol TAG(15:0/22:1/18:4) TAG(55:5) TG(15:0/22:1/18:4) TG(55:5) Tracylglycerol(15:0/22:1/18:4) Tracylglycerol(55:5) Triacylglycerol Triglyceride TG(15:0/22:1(13Z)/18:4(6Z,9Z,12Z,15Z)) C58H102O6 895.448 894.767641004 (2S)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-3-(pentadecanoyloxy)propan-2-yl (13Z)-docos-13-enoate (2S)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-3-(pentadecanoyloxy)propan-2-yl (13Z)-docos-13-enoate [H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC InChI=1S/C58H102O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-34-37-40-43-46-49-52-58(61)64-55(53-62-56(59)50-47-44-41-38-35-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-31-26-23-20-17-14-11-8-5-2/h8,11,17,20,25-27,31,36,39,55H,4-7,9-10,12-16,18-19,21-24,28-30,32-35,37-38,40-54H2,1-3H3/b11-8-,20-17-,27-25-,31-26-,39-36-/t55-/m0/s1 WAHIGDRMWJQFEP-MLQQRLBQSA-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 10.82 ALOGPS logs -8.16 ALOGPS logp 20.23 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-3-(pentadecanoyloxy)propan-2-yl (13Z)-docos-13-enoate ChemAxon average_mass 895.448 ChemAxon mono_mass 894.767641004 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC ChemAxon formula C58H102O6 ChemAxon inchi InChI=1S/C58H102O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-34-37-40-43-46-49-52-58(61)64-55(53-62-56(59)50-47-44-41-38-35-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-31-26-23-20-17-14-11-8-5-2/h8,11,17,20,25-27,31,36,39,55H,4-7,9-10,12-16,18-19,21-24,28-30,32-35,37-38,40-54H2,1-3H3/b11-8-,20-17-,27-25-,31-26-,39-36-/t55-/m0/s1 ChemAxon inchikey WAHIGDRMWJQFEP-MLQQRLBQSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 279.08 ChemAxon polarizability 117 ChemAxon rotatable_bond_count 52 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 203427 Specdb::MsMs 632629 Specdb::MsMs 632630 Specdb::MsMs 632631 Specdb::MsMs 949786 Specdb::MsMs 949787 Specdb::MsMs 949788 Specdb::MsMs 2410732 Specdb::MsMs 2410733 Specdb::MsMs 2410734 Specdb::MsMs 2554807 Specdb::MsMs 2554808 Specdb::MsMs 2554809 Specdb::MsMs 2639725 Specdb::MsMs 2639726 Specdb::MsMs 2639727 Specdb::MsMs 3099520 Specdb::MsMs 3099521 Specdb::MsMs 3099522 Specdb::MsMs 3113072 Specdb::MsMs 3113073 Specdb::MsMs 3113074 131754482