Record Information
Version1.0
Creation date2019-08-08 00:16:50 UTC
Update date2020-04-06 23:39:47 UTC
Primary IDFDB038685
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTG(21:0/a-25:0/18:0)[rac]
DescriptionTG(21:0/a-25:0/18:0) belongs to the family of triradyglycerols, which are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. Their general formula is [R1]OCC(CO[R2])O[R3]. TG(21:0/a-25:0/18:0) is made up of one heneicosanoyl(R1), one 22-methyltetracosanoyl(R2), and one octadecanoyl(R3).
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
1-heneicosyloyl-2-anteisopentacosanoyl-3-stearoyl-glycerolSMPDB, HMDB
TG(21:0/a-25:0/18:0)SMPDB, HMDB
TG(64:0)SMPDB, HMDB
Tag(21:0/a-25:0/18:0)SMPDB, HMDB
Tag(64:0)SMPDB, HMDB
Triacylglycerol(21:0/a-25:0/18:0)SMPDB, HMDB
Triacylglycerol(64:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
1-heneicosyloyl-2-anteisopentacosanoyl-3-octadecanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(21:0/a-25:0/18:0)Lipid Annotator, HMDB
Tracylglycerol(64:0)Lipid Annotator, HMDB
TG(21:0/a-25:0/18:0)[rac]Lipid Annotator
Predicted Properties
PropertyValueSource
Water Solubility1.2e-05 g/LALOGPS
logP10.57ALOGPS
logP25.88ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count65ChemAxon
Refractivity314.85 m³·mol⁻¹ChemAxon
Polarizability143.18 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC67H130O6
IUPAC name(2R)-1-(henicosanoyloxy)-3-(octadecanoyloxy)propan-2-yl 22-methyltetracosanoate
InChI IdentifierInChI=1S/C67H130O6/c1-5-8-10-12-14-16-18-20-22-23-27-31-35-39-43-47-51-55-59-66(69)72-62-64(61-71-65(68)58-54-50-46-42-38-34-29-21-19-17-15-13-11-9-6-2)73-67(70)60-56-52-48-44-40-36-32-28-25-24-26-30-33-37-41-45-49-53-57-63(4)7-3/h63-64H,5-62H2,1-4H3/t63?,64-/m1/s1
InChI KeyAUNVVRWAUCLWQH-HQDQCBGUSA-N
Isomeric SMILES[H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
Average Molecular Weight1031.771
Monoisotopic Molecular Weight1030.986741906
Classification
Description 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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentTriacylglycerols
Alternative Parents
Substituents
  • Triacyl-sn-glycerol
  • Tricarboxylic acid or derivatives
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSTG(21:0/a-25:0/18:0)[rac], non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05rr-1069001000-84c962a4a9fb7855a618Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003r-0089000000-60f95b051c67f30a6ce5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0560-3069000000-25e353ec5a37336b4cf3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9035103300-5ef375e95211deead784Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a7i-1029400100-332a41e0320a2e547889Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0560-2049200000-172e1b044fb497e53b61Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-78d5e472df10e262d6c7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-78d5e472df10e262d6c7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-3000004900-7c66590fbc88d73da8fcSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-d0a2b5642341a4585258Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9000000000-d0a2b5642341a4585258Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uei-9009009900-48ed8ae6f8179a61338dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00lr-9012001100-a251626417fd2a8a5b74Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06dj-9104000101-6a81b23e65e3c497605eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01b9-5419200010-bb23169c5b7dff1f5ac8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-7c5aaa7186eb13635271Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-7c5aaa7186eb13635271Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052b-3001004900-afa00bfa99de19f6552aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-9000000000-582dd805c2377b0ae570Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-9000000000-582dd805c2377b0ae570Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-582dd805c2377b0ae570Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference