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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:06 UTC
Update Date2021-09-14 14:59:52 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, also known as 1,2-propylene glycol, fatty acid esters or fatty acids, propylene glycol mono- and diesters, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Propylene glycol mono- and diesters of fats and fatty acids is an extremely weak basic (essentially neutral) compound (based on its pKa). Propylene glycol mono- and diesters of fats and fatty acids is a potentially toxic compound.
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

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted 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
Spectra

GC-MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-3394400000-fda7fed440f09c12b45f2017-09-01View Spectrum
MSMass Spectrum (Electron Ionization)splash10-014i-3394400000-fda7fed440f09c12b45f2021-09-05View Spectrum

LC-MS/MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03fr-0090020000-d21f74351ba5ce5eacd42016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-07f0-3491100000-f3f4cde63c16901182c12016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05q9-5933300000-32a0e8002db84a83250d2016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6r-0090010000-0f1b60884075fda9b2d42016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-1090000000-f7fee0b17f204c6cc61a2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056u-4290000000-f9f0a29ad67a43d9c3e52016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0aor-0090030000-4ddce9537115c1be71a52021-09-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0090000000-1dbd216212a7192a9df12021-09-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004l-1090000000-8aed4592bdae34247f202021-09-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-5290170000-ef5aa51c51a0031e22ee2021-09-07View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0cdu-9480110000-16c428861d5260603e3d2021-09-07View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9110000000-3ca62c96aef017eeddaf2021-09-07View 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
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.