You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:28 UTC
Update Date2020-02-26 21:44:20 UTC
HMDB IDHMDB0029764
Secondary Accession Numbers
  • HMDB29764
Metabolite Identification
Common NamePropylene glycol stearate
DescriptionPropylene glycol stearate, also known as monosteol or 1,2-propanediol monostearate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Propylene glycol stearate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Data?1582753460
Synonyms
ValueSource
Propylene glycol stearic acidGenerator
1, 2-Propylene glycol monostearateHMDB
1,2-Propanediol monooctadecanoateHMDB
1,2-Propanediol monostearateHMDB
1,2-Propylene glycol monostearateHMDB
2-Hydroxypropyl stearateHMDB
Atlas g 924HMDB
Cerasynt paHMDB
Cerasynt PNHMDB
Crill 26HMDB
Dragil-pHMDB
Emcol PS-50 RHPHMDB
Emerest 2381HMDB
FEMA 2942HMDB
Glyceryl hydroxystearateHMDB
MonosteolHMDB
Monosteol TGHMDB
NOCAHMDB
Nonex 32HMDB
Octadecanoic acid, 2-hydroxypropyl esterHMDB
Octadecanoic acid, monoester with 1,2-propanediolHMDB
Pegosperse PSHMDB
Propylene glycol 1-monostearateHMDB
Propylene glycol monooctadecanoateHMDB
Propylene glycol monostearateHMDB
Propylene glycol octadecanoateHMDB
Propylene glycol stearic acid esterHMDB
Propylene glycol, monostearateHMDB
Propyleneglycol stearateHMDB
ProstearinHMDB
Stearic acid, monoester with 1,2-propanediolHMDB
Stearic acid, monoester with propane-1,2-diolHMDB
Tegin pHMDB
Chemical FormulaC21H42O3
Average Molecular Weight342.5564
Monoisotopic Molecular Weight342.31339521
IUPAC Name2-hydroxypropyl octadecanoate
Traditional Namepropylene glycol monostearate
CAS Registry Number1323-39-3
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(C)O
InChI Identifier
InChI=1S/C21H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-19-20(2)22/h20,22H,3-19H2,1-2H3
InChI KeyFKOKUHFZNIUSLW-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
  • Secondary alcohol
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • 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
StateSolid
Experimental Properties
PropertyValueReference
Melting Point50 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00012 g/LALOGPS
logP8.01ALOGPS
logP7.02ChemAxon
logS-6.4ALOGPS
pKa (Strongest Acidic)14.83ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity101.77 m³·mol⁻¹ChemAxon
Polarizability45.73 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052e-9470000000-81df6016fdbdba85904dSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-014r-9860000000-96e47d44006316965621Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052f-6059000000-d7c88614bcb428c192caSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9241000000-f35d191eb3f41497f388Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-054o-9450000000-19b80ba2ce030b35bad6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00l6-1095000000-743060da933f9530b555Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00lr-2090000000-d4ed90d27304bdfb0c8cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ap0-9080000000-7f6fb7f3e6c43f228085Spectrum
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
FoodDB IDFDB000971
KNApSAcK IDNot Available
Chemspider ID14186
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14878
PDB IDNot Available
ChEBI ID1075550
Food Biomarker OntologyNot Available
VMH IDNot Available
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.