1.0 2020-03-04 16:42:39 UTC 2020-04-22 15:58:52 UTC BMDB0064385 BMDB64385 DG(i-12:0/21:0/0:0) 1-Isododecanoyl-2-heneicosyloyl-sn-glycerol DG(33:0) DAG(33:0) DG(I-12:0/21:0) Diacylglycerol(33:0) Diglyceride Diacylglycerol DAG(I-12:0/21:0) Diacylglycerol(i-12:0/21:0) DG(i-12:0/21:0/0:0) C36H70O5 582.951 582.522325354 (2S)-1-hydroxy-3-[(10-methylundecanoyl)oxy]propan-2-yl henicosanoate (2S)-1-hydroxy-3-[(10-methylundecanoyl)oxy]propan-2-yl henicosanoate [H][C@](CO)(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC InChI=1S/C36H70O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-36(39)41-34(31-37)32-40-35(38)29-26-23-21-20-22-25-28-33(2)3/h33-34,37H,4-32H2,1-3H3/t34-/m0/s1 MCCLFZJTFMYLDL-UMSFTDKQSA-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 9.93 ALOGPS logs -7.45 ALOGPS logp 12.29 ChemAxon pka_strongest_acidic 14.58 ChemAxon pka_strongest_basic -3 ChemAxon iupac (2S)-1-hydroxy-3-[(10-methylundecanoyl)oxy]propan-2-yl henicosanoate ChemAxon average_mass 582.951 ChemAxon mono_mass 582.522325354 ChemAxon smiles [H][C@](CO)(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC ChemAxon formula C36H70O5 ChemAxon inchi InChI=1S/C36H70O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-36(39)41-34(31-37)32-40-35(38)29-26-23-21-20-22-25-28-33(2)3/h33-34,37H,4-32H2,1-3H3/t34-/m0/s1 ChemAxon inchikey MCCLFZJTFMYLDL-UMSFTDKQSA-N ChemAxon polar_surface_area 72.83 ChemAxon refractivity 172.25 ChemAxon polarizability 76.98 ChemAxon rotatable_bond_count 34 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 49321 Specdb::CMs 282610 Specdb::CMs 404968 Specdb::MsMs 646822 Specdb::MsMs 646823 Specdb::MsMs 646824 Specdb::MsMs 2809226 Specdb::MsMs 2809227 Specdb::MsMs 2809228 Specdb::MsMs 2837664 Specdb::MsMs 2837665 Specdb::MsMs 2837666 Specdb::MsMs 2868801 Specdb::MsMs 2868802 Specdb::MsMs 2868803 Specdb::MsMs 3012434 Specdb::MsMs 3012435 Specdb::MsMs 3012436 74858055 FDB065075 131802174