1.0 2019-08-09 22:15:30 UTC 2020-04-06 23:40:30 UTC FDB065939 DG(i-18:0/22:0/0:0) C43H84O5 681.14 680.631875805 (2S)-1-hydroxy-3-[(16-methylheptadecanoyl)oxy]propan-2-yl docosanoate (2S)-1-hydroxy-3-[(16-methylheptadecanoyl)oxy]propan-2-yl docosanoate [H][C@](CO)(COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC InChI=1S/C43H84O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-25-28-31-34-37-43(46)48-41(38-44)39-47-42(45)36-33-30-27-24-21-19-18-20-23-26-29-32-35-40(2)3/h40-41,44H,4-39H2,1-3H3/t41-/m0/s1 XIQPUEITLSVWTA-RWYGWLOXSA-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. 1,2-diacylglycerols Organic compounds Lipids and lipid-like molecules Glycerolipids Diradylglycerols Aliphatic acyclic compounds 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 logp 10.53 ALOGPS logs -7.70 ALOGPS solubility 1.37e-05 g/l ALOGPS logp 15.4 ChemAxon pka_strongest_acidic 14.58 ChemAxon pka_strongest_basic -3 ChemAxon iupac (2S)-1-hydroxy-3-[(16-methylheptadecanoyl)oxy]propan-2-yl docosanoate ChemAxon average_mass 681.14 ChemAxon mono_mass 680.631875805 ChemAxon smiles [H][C@](CO)(COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC ChemAxon formula C43H84O5 ChemAxon inchi InChI=1S/C43H84O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-25-28-31-34-37-43(46)48-41(38-44)39-47-42(45)36-33-30-27-24-21-19-18-20-23-26-29-32-35-40(2)3/h40-41,44H,4-39H2,1-3H3/t41-/m0/s1 ChemAxon inchikey XIQPUEITLSVWTA-RWYGWLOXSA-N ChemAxon polar_surface_area 72.83 ChemAxon refractivity 204.45 ChemAxon polarizability 91.72 ChemAxon rotatable_bond_count 41 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 725927 Specdb::CMs 725928 Specdb::MsMs 2428471 Specdb::MsMs 2428472 Specdb::MsMs 2428473 Specdb::MsMs 2506748 Specdb::MsMs 2506749 Specdb::MsMs 2506750 Specdb::MsMs 2954586 Specdb::MsMs 2954587 Specdb::MsMs 2954588 Specdb::MsMs 3018972 Specdb::MsMs 3018973 Specdb::MsMs 3018974 Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823