1.0 2018-07-17 17:32:28 UTC 2020-04-22 15:52:15 UTC BMDB0062362 BMDB62362 TG(15:0/14:1(9Z)/o-18:0) TG(15:0/14:1(9Z)/o-18:0), also known as tag(15:0/14:1/18:0) or tag(47:1), 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. TG(15:0/14:1(9Z)/o-18:0) is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 1-Pentadecanoyl-2-(9Z-tetradecenoyl)-3-octadecanyl-glycerol 1-Pentadecanoyl-2-myristoleoyl-3-stearyl-glycerol TAG(15:0/14:1/18:0) TAG(47:1) TG(15:0/14:1/18:0) TG(47:1) Tracylglycerol(15:0/14:1/18:0) Tracylglycerol(47:1) Triacylglycerol Triglyceride TG(15:0/14:1(9Z)/o-18:0) (2R)-3-(Octadecyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propyl pentadecanoic acid C50H96O5 777.313 776.725776191 (2R)-3-(octadecyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propyl pentadecanoate (2R)-3-(octadecyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propyl pentadecanoate [H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCC InChI=1S/C50H96O5/c1-4-7-10-13-16-19-22-24-25-26-27-30-33-36-39-42-45-53-46-48(55-50(52)44-41-38-35-32-28-21-18-15-12-9-6-3)47-54-49(51)43-40-37-34-31-29-23-20-17-14-11-8-5-2/h15,18,48H,4-14,16-17,19-47H2,1-3H3/b18-15-/t48-/m1/s1 JRNGCNUTRCCORS-WGIOATGOSA-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 Solid logp 18.5 Extrapolated logp 10.83 ALOGPS logs -7.86 ALOGPS logp 18.5 ChemAxon pka_strongest_basic -4.1 ChemAxon iupac (2R)-3-(octadecyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propyl pentadecanoate ChemAxon average_mass 777.313 ChemAxon mono_mass 776.725776191 ChemAxon smiles [H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCC ChemAxon formula C50H96O5 ChemAxon inchi InChI=1S/C50H96O5/c1-4-7-10-13-16-19-22-24-25-26-27-30-33-36-39-42-45-53-46-48(55-50(52)44-41-38-35-32-28-21-18-15-12-9-6-3)47-54-49(51)43-40-37-34-31-29-23-20-17-14-11-8-5-2/h15,18,48H,4-14,16-17,19-47H2,1-3H3/b18-15-/t48-/m1/s1 ChemAxon inchikey JRNGCNUTRCCORS-WGIOATGOSA-N ChemAxon polar_surface_area 61.83 ChemAxon refractivity 238.05 ChemAxon polarizability 105.64 ChemAxon rotatable_bond_count 48 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 204658 Specdb::MsMs 289015 Specdb::MsMs 289016 Specdb::MsMs 289017 Specdb::MsMs 328309 Specdb::MsMs 328310 Specdb::MsMs 328311 Specdb::MsMs 2444623 Specdb::MsMs 2444624 Specdb::MsMs 2444625 Specdb::MsMs 2521376 Specdb::MsMs 2521377 Specdb::MsMs 2521378 Milk Raw milk, by GC-MS and RP-UPLC-Qtrap Tang C, Zhang K, Zhan T, Zhao Q, Zhang J: Metabolic Characterization of Dairy Cows Treated with Gossypol by Blood Biochemistry and Body Fluid Untargeted Metabolome Analyses. J Agric Food Chem. 2017 Oct 25;65(42):9369-9378. doi: 10.1021/acs.jafc.7b03544. Epub 2017 Oct 17. 28965405 131754318 Tang C, Zhang K, Zhan T, Zhao Q, Zhang J: Metabolic Characterization of Dairy Cows Treated with Gossypol by Blood Biochemistry and Body Fluid Untargeted Metabolome Analyses. J Agric Food Chem. 2017 Oct 25;65(42):9369-9378. doi: 10.1021/acs.jafc.7b03544. Epub 2017 Oct 17. 28965405