1.0 2020-03-25 18:37:17 UTC 2020-04-22 19:11:18 UTC BMDB0098523 TG(15:0/O-18:0/22:1(13Z)) 1-Pentadecanoyl-2-octadecanyl-3-(13Z-docosenoyl)-glycerol 1-Pentadecanoyl-2-stearyl-3-erucoyl-glycerol TAG(15:0/18:0/22:1) TAG(55:1) TG(15:0/18:0/22:1) TG(55:1) Tracylglycerol(15:0/18:0/22:1) Tracylglycerol(55:1) Triacylglycerol Triglyceride TG(15:0/o-18:0/22:1(13Z)) (2S)-2-(Octadecyloxy)-3-(pentadecanoyloxy)propyl (13Z)-docos-13-enoic acid C58H112O5 889.529 888.850976706 (2S)-2-(octadecyloxy)-3-(pentadecanoyloxy)propyl (13Z)-docos-13-enoate (2S)-2-(octadecyloxy)-3-(pentadecanoyloxy)propyl (13Z)-docos-13-enoate [H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OCCCCCCCCCCCCCCCCCC InChI=1S/C58H112O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-37-40-43-46-49-52-58(60)63-55-56(54-62-57(59)51-48-45-42-39-36-24-21-18-15-12-9-6-3)61-53-50-47-44-41-38-35-33-28-26-23-20-17-14-11-8-5-2/h25,27,56H,4-24,26,28-55H2,1-3H3/b27-25-/t56-/m0/s1 KYOLLWJIHHFROW-WOGGMIHASA-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 10.88 ALOGPS logs -7.93 ALOGPS logp 22.06 ChemAxon pka_strongest_basic -4.2 ChemAxon iupac (2S)-2-(octadecyloxy)-3-(pentadecanoyloxy)propyl (13Z)-docos-13-enoate ChemAxon average_mass 889.529 ChemAxon mono_mass 888.850976706 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OCCCCCCCCCCCCCCCCCC ChemAxon formula C58H112O5 ChemAxon inchi InChI=1S/C58H112O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-37-40-43-46-49-52-58(60)63-55-56(54-62-57(59)51-48-45-42-39-36-24-21-18-15-12-9-6-3)61-53-50-47-44-41-38-35-33-28-26-23-20-17-14-11-8-5-2/h25,27,56H,4-24,26,28-55H2,1-3H3/b27-25-/t56-/m0/s1 ChemAxon inchikey KYOLLWJIHHFROW-WOGGMIHASA-N ChemAxon polar_surface_area 61.83 ChemAxon refractivity 274.86 ChemAxon polarizability 123.06 ChemAxon rotatable_bond_count 56 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 321988 Specdb::MsMs 321989 Specdb::MsMs 321990 Specdb::MsMs 369769 Specdb::MsMs 369770 Specdb::MsMs 369771 Specdb::MsMs 2350174 Specdb::MsMs 2350175 Specdb::MsMs 2350176 Specdb::MsMs 2588146 Specdb::MsMs 2588147 Specdb::MsMs 2588148 131754931