1.0 2020-03-04 17:07:45 UTC 2020-04-22 16:07:37 UTC BMDB0065768 BMDB65768 DG(i-22:0/21:0/0:0) 1-isodocosanoyl-2-heneicosyloyl-sn-glycerol DG(i-22:0/21:0) DG(43:0) Dag(i-22:0/21:0) Dag(43:0) Diacylglycerol(i-22:0/21:0) Diacylglycerol(43:0) Diacylglycerol Diglyceride DG(i-22:0/21:0/0:0) (2S)-2-(Henicosanoyloxy)-3-hydroxypropyl 20-methylhenicosanoic acid C46H90O5 723.221 722.678825998 (2S)-2-(henicosanoyloxy)-3-hydroxypropyl 20-methylhenicosanoate (2S)-2-(henicosanoyloxy)-3-hydroxypropyl 20-methylhenicosanoate [H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC InChI=1S/C46H90O5/c1-4-5-6-7-8-9-10-11-12-13-14-19-22-25-28-31-34-37-40-46(49)51-44(41-47)42-50-45(48)39-36-33-30-27-24-21-18-16-15-17-20-23-26-29-32-35-38-43(2)3/h43-44,47H,4-42H2,1-3H3/t44-/m0/s1 MYMBAJJAEGKSHB-SJARJILFSA-N belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2. Organic compounds Lipids and lipid-like molecules Glycerolipids Diradylglycerols 1,2-diacylglycerols Carbonyl compounds Carboxylic acid esters Dicarboxylic acids and derivatives Fatty acid esters Hydrocarbon derivatives Organic oxides Primary alcohols 1,2-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 Primary alcohol Aliphatic acyclic compounds logp 10.66 ALOGPS logs -7.75 ALOGPS logp 16.74 ChemAxon pka_strongest_acidic 14.58 ChemAxon pka_strongest_basic -3 ChemAxon iupac (2S)-2-(henicosanoyloxy)-3-hydroxypropyl 20-methylhenicosanoate ChemAxon average_mass 723.221 ChemAxon mono_mass 722.678825998 ChemAxon smiles [H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC ChemAxon formula C46H90O5 ChemAxon inchi InChI=1S/C46H90O5/c1-4-5-6-7-8-9-10-11-12-13-14-19-22-25-28-31-34-37-40-46(49)51-44(41-47)42-50-45(48)39-36-33-30-27-24-21-18-16-15-17-20-23-26-29-32-35-38-43(2)3/h43-44,47H,4-42H2,1-3H3/t44-/m0/s1 ChemAxon inchikey MYMBAJJAEGKSHB-SJARJILFSA-N ChemAxon polar_surface_area 72.83 ChemAxon refractivity 218.26 ChemAxon polarizability 98.16 ChemAxon rotatable_bond_count 44 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 761531 Specdb::CMs 761532 Specdb::MsMs 644131 Specdb::MsMs 644132 Specdb::MsMs 644133 Specdb::MsMs 2284084 Specdb::MsMs 2284085 Specdb::MsMs 2284086 Specdb::MsMs 2346323 Specdb::MsMs 2346324 Specdb::MsMs 2346325 Specdb::MsMs 2525721 Specdb::MsMs 2525722 Specdb::MsMs 2525723 Specdb::MsMs 3081345 Specdb::MsMs 3081346 Specdb::MsMs 3081347 FDB066454 74858728 131802829