1.0 2020-03-26 13:09:43 UTC 2020-04-22 20:20:53 UTC BMDB0109497 TG(22:5(7Z,10Z,13Z,16Z,19Z)/22:1(13Z)/O-18:0) 1-(7Z,10Z,13Z,16Z,19Z-Docosapentaenoyl)-2-(13Z-docosenoyl)-3-octadecanyl-glycerol 1-Docosapentaenoyl-2-erucoyl-3-stearyl-glycerol TAG(22:5/22:1/18:0) TAG(62:6) TG(22:5/22:1/18:0) TG(62:6) Tracylglycerol(22:5/22:1/18:0) Tracylglycerol(62:6) Triacylglycerol Triglyceride TG(22:5(7Z,10Z,13Z,16Z,19Z)/22:1(13Z)/o-18:0) (2R)-2-[(13Z)-Docos-13-enoyloxy]-3-(octadecyloxy)propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoic acid C65H116O5 977.638 976.882276835 (2R)-2-[(13Z)-docos-13-enoyloxy]-3-(octadecyloxy)propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (2R)-2-[(13Z)-docos-13-enoyloxy]-3-(octadecyloxy)propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate [H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC InChI=1S/C65H116O5/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-40-43-46-49-52-55-58-64(66)69-62-63(61-68-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)70-65(67)59-56-53-50-47-44-41-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25-26,28-29,33,35,40,43,63H,4-6,8-9,11-15,17-18,20-24,27,30-32,34,36-39,41-42,44-62H2,1-3H3/b10-7-,19-16-,28-25-,29-26-,35-33-,43-40-/t63-/m1/s1 XKMMFAYGJOQWOA-KCAPTOBDSA-N belongs to the class of organic compounds known as alkyldiacylglycerols. These are triradylglycerols that carry exactly two acyl chains attached to the glycerol moiety through an ester linkage, and one attached through an ester linkage. Organic compounds Lipids and lipid-like molecules Glycerolipids Triradylcglycerols Alkyldiacylglycerols Carbonyl compounds Carboxylic acid esters Dialkyl ethers Dicarboxylic acids and derivatives Fatty acid esters Glycerol ethers Hydrocarbon derivatives Organic oxides Aliphatic acyclic compound Alkyldiacylglycerol Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dialkyl ether Dicarboxylic acid or derivatives Ether Fatty acid ester Fatty acyl Glycerol ether Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Aliphatic acyclic compounds logp 11.09 ALOGPS logs -8.27 ALOGPS logp 23.36 ChemAxon pka_strongest_basic -4.1 ChemAxon iupac (2R)-2-[(13Z)-docos-13-enoyloxy]-3-(octadecyloxy)propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate ChemAxon average_mass 977.638 ChemAxon mono_mass 976.882276835 ChemAxon smiles [H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC ChemAxon formula C65H116O5 ChemAxon inchi InChI=1S/C65H116O5/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-40-43-46-49-52-55-58-64(66)69-62-63(61-68-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)70-65(67)59-56-53-50-47-44-41-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25-26,28-29,33,35,40,43,63H,4-6,8-9,11-15,17-18,20-24,27,30-32,34,36-39,41-42,44-62H2,1-3H3/b10-7-,19-16-,28-25-,29-26-,35-33-,43-40-/t63-/m1/s1 ChemAxon inchikey XKMMFAYGJOQWOA-KCAPTOBDSA-N ChemAxon polar_surface_area 61.83 ChemAxon refractivity 312.65 ChemAxon polarizability 130.93 ChemAxon rotatable_bond_count 58 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 366178 Specdb::MsMs 366179 Specdb::MsMs 366180 Specdb::MsMs 898729 Specdb::MsMs 898730 Specdb::MsMs 898731 Specdb::MsMs 2346911 Specdb::MsMs 2346912 Specdb::MsMs 2346913 Specdb::MsMs 2591674 Specdb::MsMs 2591675 Specdb::MsMs 2591676 Specdb::CMs 228116 131766349