1.0 2020-03-04 16:51:48 UTC 2020-04-22 16:01:55 UTC BMDB0064867 BMDB64867 DG(a-15:0/0:0/a-25:0) 1-Anteisopentadecanoyl-3-anteisopentacosanoyl-sn-glycerol DG(40:0) DAG(40:0) Diglyceride Diacylglycerol Diacylglycerol(40:0) Diacylglycerol(a-15:0/0:0/a-25:0) DAG(A-15:0/0:0/A-25:0) DG(a-15:0/0:0/a-25:0) C43H84O5 681.14 680.631875805 (2S)-2-hydroxy-3-[(12-methyltetradecanoyl)oxy]propyl 22-methyltetracosanoate (2S)-2-hydroxy-3-[(12-methyltetradecanoyl)oxy]propyl 22-methyltetracosanoate [H][C@](O)(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCCCC(C)CC InChI=1S/C43H84O5/c1-5-39(3)33-29-25-21-17-15-13-11-9-7-8-10-12-14-16-18-23-27-31-35-42(45)47-37-41(44)38-48-43(46)36-32-28-24-20-19-22-26-30-34-40(4)6-2/h39-41,44H,5-38H2,1-4H3/t39?,40?,41-/m0/s1 XBXALAZEAUGHOO-OILUCNTLSA-N belongs to the class of organic compounds known as 1,3-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 3. Organic compounds Lipids and lipid-like molecules Glycerolipids Diradylglycerols 1,3-diacylglycerols Carbonyl compounds Carboxylic acid esters Dicarboxylic acids and derivatives Fatty acid esters Hydrocarbon derivatives Organic oxides Secondary alcohols 1,3-acyl-sn-glycerol Alcohol Aliphatic acyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Fatty acid ester Fatty acyl Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Aliphatic acyclic compounds logp 10.61 ALOGPS logs -7.67 ALOGPS logp 15.24 ChemAxon pka_strongest_acidic 13.63 ChemAxon pka_strongest_basic -3.4 ChemAxon iupac (2S)-2-hydroxy-3-[(12-methyltetradecanoyl)oxy]propyl 22-methyltetracosanoate ChemAxon average_mass 681.14 ChemAxon mono_mass 680.631875805 ChemAxon smiles [H][C@](O)(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCCCC(C)CC ChemAxon formula C43H84O5 ChemAxon inchi InChI=1S/C43H84O5/c1-5-39(3)33-29-25-21-17-15-13-11-9-7-8-10-12-14-16-18-23-27-31-35-42(45)47-37-41(44)38-48-43(46)36-32-28-24-20-19-22-26-30-34-40(4)6-2/h39-41,44H,5-38H2,1-4H3/t39?,40?,41-/m0/s1 ChemAxon inchikey XBXALAZEAUGHOO-OILUCNTLSA-N ChemAxon polar_surface_area 72.83 ChemAxon refractivity 204.4 ChemAxon polarizability 92.3 ChemAxon rotatable_bond_count 40 ChemAxon acceptor_count 3 ChemAxon donor_count 1 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 725917 Specdb::CMs 725918 Specdb::MsMs 2267858 Specdb::MsMs 2267859 Specdb::MsMs 2267860 Specdb::MsMs 3070449 Specdb::MsMs 3070450 Specdb::MsMs 3070451 59693655 131800883 FDB065555