1.0 2020-03-26 03:47:52 UTC 2020-04-22 19:37:03 UTC BMDB0102592 TG(16:1(9Z)/16:0/20:5(5Z,8Z,11Z,14Z,17Z)) 1-(9Z-Hexadecenoyl)-2-hexadecanoyl-3-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-glycerol 1-Palmitoleoyl-2-palmitoyl-3-eicosapentaenoyl-glycerol TAG(16:1/16:0/20:5) TAG(52:6) TG(16:1/16:0/20:5) TG(52:6) Tracylglycerol(16:1/16:0/20:5) Tracylglycerol(52:6) Triacylglycerol Triglyceride TG(16:1(9Z)/16:0/20:5(5Z,8Z,11Z,14Z,17Z)) C55H94O6 851.351 850.705040747 (2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-(hexadecanoyloxy)propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-(hexadecanoyloxy)propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate [H][C@](COC(=O)CCCCCCC\C=C/CCCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCC InChI=1S/C55H94O6/c1-4-7-10-13-16-19-22-25-26-27-28-31-33-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-34-30-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2/h7,10,16,19-20,23,25-26,28,31,36,39,52H,4-6,8-9,11-15,17-18,21-22,24,27,29-30,32-35,37-38,40-51H2,1-3H3/b10-7-,19-16-,23-20-,26-25-,31-28-,39-36-/t52-/m0/s1 IYDOOORVEBKNHE-BVHGHICOSA-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 10.63 ALOGPS logs -8.03 ALOGPS logp 18.53 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-(hexadecanoyloxy)propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate ChemAxon average_mass 851.351 ChemAxon mono_mass 850.705040747 ChemAxon smiles [H][C@](COC(=O)CCCCCCC\C=C/CCCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCC ChemAxon formula C55H94O6 ChemAxon inchi InChI=1S/C55H94O6/c1-4-7-10-13-16-19-22-25-26-27-28-31-33-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-34-30-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2/h7,10,16,19-20,23,25-26,28,31,36,39,52H,4-6,8-9,11-15,17-18,21-22,24,27,29-30,32-35,37-38,40-51H2,1-3H3/b10-7-,19-16-,23-20-,26-25-,31-28-,39-36-/t52-/m0/s1 ChemAxon inchikey IYDOOORVEBKNHE-BVHGHICOSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 266.39 ChemAxon polarizability 109.45 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 635101 Specdb::MsMs 635102 Specdb::MsMs 635103 Specdb::MsMs 950761 Specdb::MsMs 950762 Specdb::MsMs 950763 Specdb::MsMs 2329233 Specdb::MsMs 2329234 Specdb::MsMs 2329235 Specdb::MsMs 2340306 Specdb::MsMs 2340307 Specdb::MsMs 2340308 Specdb::MsMs 2441221 Specdb::MsMs 2441222 Specdb::MsMs 2441223 Specdb::MsMs 2524503 Specdb::MsMs 2524504 Specdb::MsMs 2524505 Specdb::MsMs 2976152 Specdb::MsMs 2976153 Specdb::MsMs 2976154 131759309