1.0 2020-03-26 06:50:51 UTC 2020-04-22 19:50:18 UTC BMDB0104685 TG(20:1(11Z)/O-18:0/20:3(5Z,8Z,11Z)) 1-(11-Eicosenoyl)-2-octadecanyl-3-(5Z,8Z,11Z-eicosatrienoyl)-glycerol 1-Eicosenoyl-2-stearyl-3-meadoyl-glycerol TAG(20:1/18:0/20:3) TAG(58:4) TG(20:1/18:0/20:3) TG(58:4) Tracylglycerol(20:1/18:0/20:3) Tracylglycerol(58:4) Triacylglycerol Triglyceride TG(20:1(11Z)/o-18:0/20:3(5Z,8Z,11Z)) (2S)-3-[(11Z)-Icos-11-enoyloxy]-2-(octadecyloxy)propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoic acid C61H112O5 925.562 924.850976706 (2S)-3-[(11Z)-icos-11-enoyloxy]-2-(octadecyloxy)propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate (2S)-3-[(11Z)-icos-11-enoyloxy]-2-(octadecyloxy)propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate [H][C@](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)OCCCCCCCCCCCCCCCCCC InChI=1S/C61H112O5/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-60(62)65-57-59(64-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)58-66-61(63)55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h25-26,28-29,33,36,42,45,59H,4-24,27,30-32,34-35,37-41,43-44,46-58H2,1-3H3/b28-25-,29-26-,36-33-,45-42-/t59-/m1/s1 BXABDUMCSIHFIE-DLQGIDGISA-N belongs to the class of organic compounds known as alkyldiacylglycerols. These are triradylglycerols that carry exactly two acyl chains attached to the glycerol moiety through an ester linkage, and one attached through an ester linkage. Organic compounds Lipids and lipid-like molecules Glycerolipids Triradylcglycerols Alkyldiacylglycerols Carbonyl compounds Carboxylic acid esters Dialkyl ethers Dicarboxylic acids and derivatives Fatty acid esters Glycerol ethers Hydrocarbon derivatives Organic oxides Aliphatic acyclic compound Alkyldiacylglycerol Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dialkyl ether Dicarboxylic acid or derivatives Ether Fatty acid ester Fatty acyl Glycerol ether Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Aliphatic acyclic compounds logp 11.04 ALOGPS logs -8.27 ALOGPS logp 22.3 ChemAxon pka_strongest_basic -4.2 ChemAxon iupac (2S)-3-[(11Z)-icos-11-enoyloxy]-2-(octadecyloxy)propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate ChemAxon average_mass 925.562 ChemAxon mono_mass 924.850976706 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)OCCCCCCCCCCCCCCCCCC ChemAxon formula C61H112O5 ChemAxon inchi InChI=1S/C61H112O5/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-60(62)65-57-59(64-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)58-66-61(63)55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h25-26,28-29,33,36,42,45,59H,4-24,27,30-32,34-35,37-41,43-44,46-58H2,1-3H3/b28-25-,29-26-,36-33-,45-42-/t59-/m1/s1 ChemAxon inchikey BXABDUMCSIHFIE-DLQGIDGISA-N ChemAxon polar_surface_area 61.83 ChemAxon refractivity 292.01 ChemAxon polarizability 125.75 ChemAxon rotatable_bond_count 56 ChemAxon acceptor_count 3 ChemAxon donor_count 0 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 194487 Specdb::MsMs 324610 Specdb::MsMs 324611 Specdb::MsMs 324612 Specdb::MsMs 373054 Specdb::MsMs 373055 Specdb::MsMs 373056 Specdb::MsMs 2455992 Specdb::MsMs 2455993 Specdb::MsMs 2455994 Specdb::MsMs 2478844 Specdb::MsMs 2478845 Specdb::MsMs 2478846 131761583