1.0 2020-03-04 16:53:30 UTC 2020-04-22 16:02:26 UTC BMDB0064949 BMDB64949 DG(i-16:0/0:0/i-20:0) 1-Isohexadecanoyl-3-isoeicosanoyl-sn-glycerol DG(36:0) DAG(36:0) Diacylglycerol(36:0) Diglyceride DAG(I-16:0/0:0/I-20:0) Diacylglycerol Diacylglycerol(i-16:0/0:0/i-20:0) DG(i-16:0/0:0/i-20:0) C39H76O5 625.032 624.569275547 (2S)-2-hydroxy-3-[(14-methylpentadecanoyl)oxy]propyl 18-methylnonadecanoate (2S)-2-hydroxy-3-[(14-methylpentadecanoyl)oxy]propyl 18-methylnonadecanoate [H][C@](O)(COC(=O)CCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCC(C)C InChI=1S/C39H76O5/c1-35(2)29-25-21-17-13-9-7-5-6-8-10-15-19-23-27-31-38(41)43-33-37(40)34-44-39(42)32-28-24-20-16-12-11-14-18-22-26-30-36(3)4/h35-37,40H,5-34H2,1-4H3/t37-/m0/s1 QSDMQSTUEITONN-QNGWXLTQSA-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 10.08 ALOGPS logs -7.54 ALOGPS logp 13.47 ChemAxon pka_strongest_acidic 13.63 ChemAxon pka_strongest_basic -3.4 ChemAxon iupac (2S)-2-hydroxy-3-[(14-methylpentadecanoyl)oxy]propyl 18-methylnonadecanoate ChemAxon average_mass 625.032 ChemAxon mono_mass 624.569275547 ChemAxon smiles [H][C@](O)(COC(=O)CCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCC(C)C ChemAxon formula C39H76O5 ChemAxon inchi InChI=1S/C39H76O5/c1-35(2)29-25-21-17-13-9-7-5-6-8-10-15-19-23-27-31-38(41)43-33-37(40)34-44-39(42)32-28-24-20-16-12-11-14-18-22-26-30-36(3)4/h35-37,40H,5-34H2,1-4H3/t37-/m0/s1 ChemAxon inchikey QSDMQSTUEITONN-QNGWXLTQSA-N ChemAxon polar_surface_area 72.83 ChemAxon refractivity 186 ChemAxon polarizability 83.96 ChemAxon rotatable_bond_count 36 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::MsMs 2364457 Specdb::MsMs 2364458 Specdb::MsMs 2364459 Specdb::MsMs 2597380 Specdb::MsMs 2597381 Specdb::MsMs 2597382 Specdb::CMs 49837 Specdb::CMs 560835 Specdb::CMs 792995 59693226 131800469 FDB065637