1.0 2020-03-26 12:16:26 UTC 2020-04-22 20:16:45 UTC BMDB0108843 TG(18:3(9Z,12Z,15Z)/14:0/O-18:0) 1-(9Z,12Z,15Z-Octadeatrienoyl)-2-tetradecanoyl-3-octadecanyl-glycerol 1-a-Linolenoyl-2-myristoyl-3-stearyl-glycerol TAG(18:3/14:0/18:0) TAG(50:3) TG(18:3/14:0/18:0) TG(50:3) Tracylglycerol(18:3/14:0/18:0) Tracylglycerol(50:3) Triacylglycerol Triglyceride TG(18:3(9Z,12Z,15Z)/14:0/o-18:0) (2R)-3-(Octadecyloxy)-2-(tetradecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid C53H98O5 815.362 814.741426256 (2R)-3-(octadecyloxy)-2-(tetradecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (2R)-3-(octadecyloxy)-2-(tetradecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate [H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCC InChI=1S/C53H98O5/c1-4-7-10-13-16-19-22-24-26-28-30-33-36-39-42-45-48-56-49-51(58-53(55)47-44-41-38-35-31-21-18-15-12-9-6-3)50-57-52(54)46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h8,11,17,20,25,27,51H,4-7,9-10,12-16,18-19,21-24,26,28-50H2,1-3H3/b11-8-,20-17-,27-25-/t51-/m1/s1 YKPIGNGPMQQZNQ-AHWVLIIWSA-N belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 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 Glycerol ether Glycerolipid Hydrocarbon derivative Octadecanoid Organic oxide Organic oxygen compound Organooxygen compound Aliphatic acyclic compounds logp 10.97 ALOGPS logs -8.13 ALOGPS logp 19.11 ChemAxon pka_strongest_basic -4.1 ChemAxon iupac (2R)-3-(octadecyloxy)-2-(tetradecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate ChemAxon average_mass 815.362 ChemAxon mono_mass 814.741426256 ChemAxon smiles [H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCC ChemAxon formula C53H98O5 ChemAxon inchi InChI=1S/C53H98O5/c1-4-7-10-13-16-19-22-24-26-28-30-33-36-39-42-45-48-56-49-51(58-53(55)47-44-41-38-35-31-21-18-15-12-9-6-3)50-57-52(54)46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h8,11,17,20,25,27,51H,4-7,9-10,12-16,18-19,21-24,26,28-50H2,1-3H3/b11-8-,20-17-,27-25-/t51-/m1/s1 ChemAxon inchikey YKPIGNGPMQQZNQ-AHWVLIIWSA-N ChemAxon polar_surface_area 61.83 ChemAxon refractivity 254.09 ChemAxon polarizability 109.72 ChemAxon rotatable_bond_count 49 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::MsMs 287278 Specdb::MsMs 287279 Specdb::MsMs 287280 Specdb::MsMs 326080 Specdb::MsMs 326081 Specdb::MsMs 326082 Specdb::MsMs 2799439 Specdb::MsMs 2799440 Specdb::MsMs 2799441 Specdb::MsMs 2882546 Specdb::MsMs 2882547 Specdb::MsMs 2882548 131765695