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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:40:59 UTC
Update Date2022-03-07 02:52:49 UTC
HMDB IDHMDB0031106
Secondary Accession Numbers
  • HMDB31106
Metabolite Identification
Common NameGlycerol triheptadecanoate
DescriptionGlycerol triheptadecanoate 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. Based on a literature review a small amount of articles have been published on Glycerol triheptadecanoate.
Structure
Data?1563862082
Synonyms
ValueSource
Glycerol triheptadecanoic acidGenerator
1,2,3-Propanetriyl triheptadecanoateHMDB
Triheptadecanoin, 8ciHMDB
TrimargarinHMDB
Chemical FormulaC54H104O6
Average Molecular Weight849.4
Monoisotopic Molecular Weight848.78329106
IUPAC Name1,3-bis(heptadecanoyloxy)propan-2-yl heptadecanoate
Traditional Name1,3-bis(heptadecanoyloxy)propan-2-yl heptadecanoate
CAS Registry Number2438-40-6
SMILES
CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C54H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-52(55)58-49-51(60-54(57)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h51H,4-50H2,1-3H3
InChI KeyFBFWDBGUSMGXPI-UHFFFAOYSA-N
Chemical Taxonomy
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 Descriptors
Ontology
Physiological effect
Disposition
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point64 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility2.3e-19 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.1e-05 g/LALOGPS
logP10.64ALOGPS
logP20.26ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count53ChemAxon
Refractivity255.09 m³·mol⁻¹ChemAxon
Polarizability116.82 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+308.71631661259
DarkChem[M-H]-290.79731661259
DeepCCS[M+H]+310.33930932474
DeepCCS[M-H]-307.94330932474
DeepCCS[M-2H]-340.82630932474
DeepCCS[M+Na]+316.33530932474
AllCCS[M+H]+319.532859911
AllCCS[M+H-H2O]+319.632859911
AllCCS[M+NH4]+319.532859911
AllCCS[M+Na]+319.432859911
AllCCS[M-H]-318.432859911
AllCCS[M+Na-2H]-323.532859911
AllCCS[M+HCOO]-329.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Glycerol triheptadecanoateCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC5507.7Standard polar33892256
Glycerol triheptadecanoateCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC5740.5Standard non polar33892256
Glycerol triheptadecanoateCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC5901.8Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol triheptadecanoate 10V, Positive-QTOFsplash10-014i-0000000090-1106c63e15e17379080a2017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol triheptadecanoate 20V, Positive-QTOFsplash10-014i-0000000090-1106c63e15e17379080a2017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol triheptadecanoate 40V, Positive-QTOFsplash10-004j-0000090070-0ae6ce32ad0dad852d662017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol triheptadecanoate 10V, Positive-QTOFsplash10-014i-0000000090-f995cfd7a13a01e49dc22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol triheptadecanoate 20V, Positive-QTOFsplash10-014i-0000000090-f995cfd7a13a01e49dc22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol triheptadecanoate 40V, Positive-QTOFsplash10-004j-0010090070-105ab52870947db065e32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol triheptadecanoate 10V, Negative-QTOFsplash10-0002-0050070090-9fce70b5263da15a888f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol triheptadecanoate 20V, Negative-QTOFsplash10-014j-0091020020-4163bce6b18583cb3ac72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol triheptadecanoate 40V, Negative-QTOFsplash10-014j-0092011000-2a95573bae43b148b1a22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol triheptadecanoate 10V, Positive-QTOFsplash10-0002-2210020190-8b0779bcbe73521cc5582021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol triheptadecanoate 20V, Positive-QTOFsplash10-0fgk-9650040740-892f5d9ae3895e66b6fa2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol triheptadecanoate 40V, Positive-QTOFsplash10-0kc5-9222000000-6e1ffa3ed319619e86c72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol triheptadecanoate 10V, Positive-QTOFsplash10-00di-0000000090-365a203151f322c3d0272021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol triheptadecanoate 20V, Positive-QTOFsplash10-00di-0000000090-365a203151f322c3d0272021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol triheptadecanoate 40V, Positive-QTOFsplash10-00di-0000000090-365a203151f322c3d0272021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol triheptadecanoate 10V, Positive-QTOFsplash10-0a4i-0000000090-5410c14454c61279c57a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol triheptadecanoate 20V, Positive-QTOFsplash10-0a4i-0000000090-5410c14454c61279c57a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol triheptadecanoate 40V, Positive-QTOFsplash10-0aai-0090090090-ffadd0fcd31d22118b052021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003113
KNApSAcK IDNot Available
Chemspider ID2860372
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3625612
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1824751
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
  6. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  7. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
  8. Linda T. Welson (2006). Triglycerides and Cholesterol Research. Nova Science Publishers Inc..