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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:06 UTC
Update Date2022-03-07 02:53:22 UTC
HMDB IDHMDB0032494
Secondary Accession Numbers
  • HMDB32494
Metabolite Identification
Common NamePropylene glycol mono- and diesters of fats and fatty acids
DescriptionPropylene glycol mono- and diesters of fats and fatty acids belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Propylene glycol mono- and diesters of fats and fatty acids.
Structure
Data?1563862269
Synonyms
ValueSource
1,2-Propylene glycol, fatty acid estersHMDB
Fatty acids, propylene glycol mono- and diestersHMDB
Propane-1,2-diol, fatty acid estersHMDB
Propylene glycol, fatty acid estersHMDB
Propylene glycol, fatty acid mono- and diestersHMDB
Chemical FormulaC32H62O4
Average Molecular Weight510.8323
Monoisotopic Molecular Weight510.464810472
IUPAC Name1-(tetradecanoyloxy)propan-2-yl pentadecanoate
Traditional Name1-(tetradecanoyloxy)propan-2-yl pentadecanoate
CAS Registry Number107-98-2
SMILES
CCCCCCCCCCCCCCC(=O)OC(C)COC(=O)CCCCCCCCCCCCC
InChI Identifier
InChI=1S/C32H62O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-32(34)36-30(3)29-35-31(33)27-25-23-21-19-17-15-13-11-9-7-5-2/h30H,4-29H2,1-3H3
InChI KeyCCXUFFTYEJRDBY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Dicarboxylic acid or derivatives
  • 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
Disposition

Biological location

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.6e-05 g/LALOGPS
logP10.08ALOGPS
logP11.72ChemAxon
logS-7.5ALOGPS
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count30ChemAxon
Refractivity152.35 m³·mol⁻¹ChemAxon
Polarizability68.23 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]+234.35631661259
DarkChem[M-H]-230.40731661259
DeepCCS[M+H]+227.54330932474
DeepCCS[M-H]-224.99330932474
DeepCCS[M-2H]-259.08330932474
DeepCCS[M+Na]+234.43630932474
AllCCS[M+H]+249.732859911
AllCCS[M+H-H2O]+248.732859911
AllCCS[M+NH4]+250.532859911
AllCCS[M+Na]+250.832859911
AllCCS[M-H]-231.032859911
AllCCS[M+Na-2H]-234.432859911
AllCCS[M+HCOO]-238.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Propylene glycol mono- and diesters of fats and fatty acidsCCCCCCCCCCCCCCC(=O)OC(C)COC(=O)CCCCCCCCCCCCC3970.2Standard polar33892256
Propylene glycol mono- and diesters of fats and fatty acidsCCCCCCCCCCCCCCC(=O)OC(C)COC(=O)CCCCCCCCCCCCC3410.5Standard non polar33892256
Propylene glycol mono- and diesters of fats and fatty acidsCCCCCCCCCCCCCCC(=O)OC(C)COC(=O)CCCCCCCCCCCCC3519.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Propylene glycol mono- and diesters of fats and fatty acids GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-3394400000-fda7fed440f09c12b45f2017-09-01Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propylene glycol mono- and diesters of fats and fatty acids 10V, Positive-QTOFsplash10-03fr-0090020000-d21f74351ba5ce5eacd42016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propylene glycol mono- and diesters of fats and fatty acids 20V, Positive-QTOFsplash10-07f0-3491100000-f3f4cde63c16901182c12016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propylene glycol mono- and diesters of fats and fatty acids 40V, Positive-QTOFsplash10-05q9-5933300000-32a0e8002db84a83250d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propylene glycol mono- and diesters of fats and fatty acids 10V, Negative-QTOFsplash10-0a6r-0090010000-0f1b60884075fda9b2d42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propylene glycol mono- and diesters of fats and fatty acids 20V, Negative-QTOFsplash10-056r-1090000000-f7fee0b17f204c6cc61a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propylene glycol mono- and diesters of fats and fatty acids 40V, Negative-QTOFsplash10-056u-4290000000-f9f0a29ad67a43d9c3e52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propylene glycol mono- and diesters of fats and fatty acids 10V, Negative-QTOFsplash10-0aor-0090030000-4ddce9537115c1be71a52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propylene glycol mono- and diesters of fats and fatty acids 20V, Negative-QTOFsplash10-014i-0090000000-1dbd216212a7192a9df12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propylene glycol mono- and diesters of fats and fatty acids 40V, Negative-QTOFsplash10-004l-1090000000-8aed4592bdae34247f202021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propylene glycol mono- and diesters of fats and fatty acids 10V, Positive-QTOFsplash10-03di-5290170000-ef5aa51c51a0031e22ee2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propylene glycol mono- and diesters of fats and fatty acids 20V, Positive-QTOFsplash10-0cdu-9480110000-16c428861d5260603e3d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propylene glycol mono- and diesters of fats and fatty acids 40V, Positive-QTOFsplash10-0a4l-9110000000-3ca62c96aef017eeddaf2021-09-22Wishart 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 IDFDB010142
KNApSAcK IDNot Available
Chemspider ID5254057
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6850770
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
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. (). EAFUS: Everything Added to Food in the United States.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.