1.0 2020-03-07 13:34:07 UTC 2020-04-22 18:36:02 UTC BMDB0089197 BMDB89197 TG(i-18:0/8:0/a-13:0)[rac] 1-isooctadecanoyl-2-capryloyl-3-anteisotridecanoyl-glycerol TG(39:0) TG(i-18:0/8:0/a-13:0)[rac] TAG(39:0) Tracylglycerol(39:0) Triacylglycerol Tracylglycerol(i-18:0/8:0/a-13:0) Triglyceride TG(i-18:0/8:0/a-13:0) 1-isooctadecanoyl-2-octanoyl-3-anteisotridecanoyl-glycerol TAG(i-18:0/8:0/a-13:0) (2S)-3-[(10-Methyldodecanoyl)oxy]-2-(octanoyloxy)propyl 16-methylheptadecanoic acid C42H80O6 681.096 680.595490296 (2S)-3-[(10-methyldodecanoyl)oxy]-2-(octanoyloxy)propyl 16-methylheptadecanoate (2S)-3-[(10-methyldodecanoyl)oxy]-2-(octanoyloxy)propyl 16-methylheptadecanoate [H][C@](COC(=O)CCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCC InChI=1S/C42H80O6/c1-6-8-9-20-29-34-42(45)48-39(36-47-41(44)33-28-24-19-18-22-26-31-38(5)7-2)35-46-40(43)32-27-23-17-15-13-11-10-12-14-16-21-25-30-37(3)4/h37-39H,6-36H2,1-5H3/t38?,39-/m0/s1 NZAVTEOQOSZXNJ-RVFUZGKFSA-N belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Organic compounds Lipids and lipid-like molecules Glycerolipids Triradylcglycerols Triacylglycerols Carbonyl compounds Carboxylic acid esters Fatty acid esters Hydrocarbon derivatives Organic oxides Tricarboxylic acids and derivatives Aliphatic acyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Fatty acid ester Fatty acyl Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Triacyl-sn-glycerol Tricarboxylic acid or derivatives Aliphatic acyclic compounds logp 9.80 ALOGPS logs -7.77 ALOGPS logp 14.61 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-3-[(10-methyldodecanoyl)oxy]-2-(octanoyloxy)propyl 16-methylheptadecanoate ChemAxon average_mass 681.096 ChemAxon mono_mass 680.595490296 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCC ChemAxon formula C42H80O6 ChemAxon inchi InChI=1S/C42H80O6/c1-6-8-9-20-29-34-42(45)48-39(36-47-41(44)33-28-24-19-18-22-26-31-38(5)7-2)35-46-40(43)32-27-23-17-15-13-11-10-12-14-16-21-25-30-37(3)4/h37-39H,6-36H2,1-5H3/t38?,39-/m0/s1 ChemAxon inchikey NZAVTEOQOSZXNJ-RVFUZGKFSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 199.78 ChemAxon polarizability 89.43 ChemAxon rotatable_bond_count 39 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 609553 Specdb::MsMs 609554 Specdb::MsMs 609555 Specdb::MsMs 2539529 Specdb::MsMs 2539530 Specdb::MsMs 2539531 Specdb::MsMs 2660965 Specdb::MsMs 2660966 Specdb::MsMs 2660967 Specdb::MsMs 2693141 Specdb::MsMs 2693142 Specdb::MsMs 2693143 Specdb::MsMs 2747149 Specdb::MsMs 2747150 Specdb::MsMs 2747151 Specdb::MsMs 3020931 Specdb::MsMs 3020932 Specdb::MsMs 3020933 FDB079636 74871707 131815925