TG(18:0/18:1(9Z)/26:0) (YMDB01314)

Identification
YMDB IDYMDB01314
NameTG(18:0/18:1(9Z)/26:0)
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
DescriptionTG(18:0/18:1(9Z)/26:0) is a monohexacosanic acid triglyceride. Triglycerides (TGs or TAGs) are also known as triacylglycerols or triacylglycerides, meaning that they are glycerides in which the glycerol is esterified with three fatty acid groups (i.e. fatty acid trimesters of glycerol). TGs may be divided into three general types with respect to their acyl substituents. They are simple or monoacid if they contain only one type of fatty acid, diacid if they contain two types of fatty acids and triacid if three different acyl groups. Chain lengths of the fatty acids in naturally occurring triglycerides can be of varying lengths and saturations but 16, 18 and 20 carbons are the most common. TG(18:0/18:1(9Z)/26:0), in particular, consists of one chain of stearic acid at the C-1 position, one chain of oleic acid at the C-2 position and one chain of hexacosanic acid at the C-3 position. TGs are the main constituent of vegetable oil and animal fats. They contain more than twice the energy (9 kcal/g) of carbohydrates and proteins. (www.cyberlipid.org, www.wikipedia.org)
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
  • 1-stearoyl-2-oleoyl-3-hexacosanoyl-glycerol
  • TAG(18:0/18:1/26:0)
  • TAG(18:0/18:1n9/26:0)
  • TAG(18:0/18:1w9/26:0)
  • TAG(62:1)
  • TG(18:0/18:1/26:0)
  • TG(18:0/18:1n9/26:0)
  • TG(18:0/18:1w9/26:0)
  • TG(62:1)
  • Tracylglycerol(18:0/18:1/26:0)
  • Tracylglycerol(18:0/18:1n9/26:0)
  • Tracylglycerol(18:0/18:1w9/26:0)
  • Tracylglycerol(62:1)
  • Triacylglycerol
  • Triglyceride
CAS numberNot Available
WeightAverage: 1001.6765
Monoisotopic: 1000.9397917
InChI KeyOKYMBKPTYIWSSQ-XBHONLJASA-N
InChIInChI=1S/C65H124O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-38-40-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-41-37-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-36-26-23-20-17-14-11-8-5-2/h27,37,62H,4-26,28-36,38-61H2,1-3H3/b37-27-/t62-/m1/s1
IUPAC Name(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propyl hexacosanoate
Traditional IUPAC Name(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propyl hexacosanoate
Chemical FormulaC65H124O6
SMILES[H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
Chemical Taxonomy
Physical Properties
StateSolid
Charge0
Melting pointNot Available
Experimental Properties
PropertyValueReference
Water SolubilityNot AvailablePhysProp
LogPNot AvailablePhysProp
Predicted Properties
PropertyValueSource
Water Solubility1.1e-05 g/LALOGPS
logP10.68ALOGPS
logP24.79ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count63ChemAxon
Refractivity306.82 m³·mol⁻¹ChemAxon
Polarizability138.19 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations
  • Cytoplasm
Organoleptic PropertiesNot Available
SMPDB PathwaysNot Available
KEGG PathwaysNot Available
SMPDB ReactionsNot Available
KEGG ReactionsNot Available
Concentrations
Intracellular ConcentrationsNot Available
Extracellular ConcentrationsNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-4068103902-a035ae5a2b01d568d327JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0059201423-ab6b884dc53a478cfdb7JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0v03-0049100365-672f5fb926054e1686e2JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00nb-0098000302-09f0cf5f451297c9b54cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00o1-0089000100-d7e6177d2fa4156fa046JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001j-2096000000-528bc04642b173ad6168JSpectraViewer
References
References:
  • Ejsing, C. S., Sampaio, J. L., Surendranath, V., Duchoslav, E., Ekroos, K., Klemm, R. W., Simons, K., Shevchenko, A. (2009). "Global analysis of the yeast lipidome by quantitative shotgun mass spectrometry." Proc Natl Acad Sci U S A 106:2136-2141.19174513
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI IDNot Available
HMDB IDNot Available
Pubchem Compound IDNot Available
Kegg IDNot Available
ChemSpider IDNot Available
FOODB IDNot Available
Wikipedia IDNot Available
BioCyc IDNot Available