1.0 2020-03-04 17:07:48 UTC 2020-04-22 16:07:38 UTC BMDB0065771 BMDB65771 DG(i-22:0/0:0/a-21:0) 1-Isodocosanoyl-3-anteisoheneicosanoyl-sn-glycerol DAG(I-22:0/0:0/A-21:0) DAG(43:0) Diacylglycerol(43:0) Diglyceride DG(43:0) Diacylglycerol(i-22:0/0:0/a-21:0) Diacylglycerol DG(i-22:0/0:0/a-21:0) C46H90O5 723.221 722.678825998 (2R)-2-hydroxy-3-[(18-methylicosanoyl)oxy]propyl 20-methylhenicosanoate (2R)-2-hydroxy-3-[(18-methylicosanoyl)oxy]propyl 20-methylhenicosanoate [H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCCC(C)CC InChI=1S/C46H90O5/c1-5-43(4)37-33-29-25-21-17-13-10-11-15-19-23-27-31-35-39-46(49)51-41-44(47)40-50-45(48)38-34-30-26-22-18-14-9-7-6-8-12-16-20-24-28-32-36-42(2)3/h42-44,47H,5-41H2,1-4H3/t43?,44-/m1/s1 GHRZGIIIWWVIKM-JXDVSCHGSA-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 10.67 ALOGPS logs -7.74 ALOGPS logp 16.58 ChemAxon pka_strongest_acidic 13.63 ChemAxon pka_strongest_basic -3.4 ChemAxon iupac (2R)-2-hydroxy-3-[(18-methylicosanoyl)oxy]propyl 20-methylhenicosanoate ChemAxon average_mass 723.221 ChemAxon mono_mass 722.678825998 ChemAxon smiles [H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCCC(C)CC ChemAxon formula C46H90O5 ChemAxon inchi InChI=1S/C46H90O5/c1-5-43(4)37-33-29-25-21-17-13-10-11-15-19-23-27-31-35-39-46(49)51-41-44(47)40-50-45(48)38-34-30-26-22-18-14-9-7-6-8-12-16-20-24-28-32-36-42(2)3/h42-44,47H,5-41H2,1-4H3/t43?,44-/m1/s1 ChemAxon inchikey GHRZGIIIWWVIKM-JXDVSCHGSA-N ChemAxon polar_surface_area 72.83 ChemAxon refractivity 218.21 ChemAxon polarizability 98.81 ChemAxon rotatable_bond_count 43 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 761537 Specdb::CMs 761538 Specdb::MsMs 2821173 Specdb::MsMs 2821174 Specdb::MsMs 2821175 Specdb::MsMs 2856999 Specdb::MsMs 2857000 Specdb::MsMs 2857001 59693442 131800684 FDB066457