Showing Compound Card for Methyl stearate (CDB005761)

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Record Information
Version1.0
Created at2020-04-27 16:53:06 UTC
Updated at2021-01-04 18:49:14 UTC
CannabisDB IDCDB005761
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameMethyl stearate
DescriptionMethyl stearate also known as Stearic acid methyl ester or Methyl octadecanoate belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. Methyl stearate is a very hydrophobic, neutral molecule that is practically insoluble in water. It is a key molecule of biodiesel fatty acid methyl esters (FAMEs) produced from vegetable oils. Methyl stearate has an oily, waxy aroma. Methyl stearate exists as a white solid and is commonly used in cosmetics as an emollient or skin conditioner. Methyl stearate has been detected, but not quantified in, cloves, clove oil, sage oil fennel, coriander and evergreen blackberries. This could make methyl stearate a potential biomarker for the consumption of these foods. Methyl stearate is a constituent of cannabis smoke and is formed during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Methyl stearic acidGenerator
Kemester 4516HMDB
Kemester 9018HMDB
Kemester 9718HMDB
Metholene 2218HMDB
Methyl (Z)-9-octadecenoateHMDB
Methyl ester OF octadecanoic acidHMDB
Methyl N-octadecanoateHMDB
Methyl octadecanoateHMDB
N-Octadecanoic acid methyl esterHMDB
N-Octadecanoic acid, methyl esterHMDB
Octadecanoic acid, methyl esterHMDB
Octadecanoic acid,methyl esterHMDB
Stearic acid methyl esterHMDB
Stearic acid, methyl esterHMDB
Methyl octadecanoic acidGenerator
Chemical FormulaC19H38O2
Average Molecular Weight298.5
Monoisotopic Molecular Weight298.2872
IUPAC Namemethyl octadecanoate
Traditional Namemethyl stearate
CAS Registry Number112-61-8
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC
InChI Identifier
InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H3
InChI KeyHPEUJPJOZXNMSJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid methyl esters
Alternative Parents
Substituents
  • Fatty acid methyl ester
  • Methyl ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point39.1 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logP8.35Not Available
Predicted Properties
PropertyValueSource
logP8.45ALOGPS
logP7.29ChemAxon
logS-6.9ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity91.05 m³·mol⁻¹ChemAxon
Polarizability40.68 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSMethyl stearate, non-derivatized, GC-MS Spectrumsplash10-000i-9410000000-1df88d06542f79b504a3Spectrum
GC-MSMethyl stearate, non-derivatized, GC-MS Spectrumsplash10-000i-9140000000-9c8fe8a8792848c128b9Spectrum
GC-MSMethyl stearate, non-derivatized, GC-MS Spectrumsplash10-00dr-9100000000-e33d3c888348ee4595daSpectrum
GC-MSMethyl stearate, non-derivatized, GC-MS Spectrumsplash10-0002-1091000000-a8ca040a24cfff37f7e8Spectrum
GC-MSMethyl stearate, non-derivatized, GC-MS Spectrumsplash10-00du-9120000000-8de4d0b66a666bceb8d7Spectrum
GC-MSMethyl stearate, non-derivatized, GC-MS Spectrumsplash10-059f-9000000000-7bd9ba6fa57c2802c608Spectrum
GC-MSMethyl stearate, non-derivatized, GC-MS Spectrumsplash10-05fu-9000000000-71ef3d29b74452696ed8Spectrum
GC-MSMethyl stearate, non-derivatized, GC-MS Spectrumsplash10-000i-9410000000-1df88d06542f79b504a3Spectrum
GC-MSMethyl stearate, non-derivatized, GC-MS Spectrumsplash10-000i-9400000000-c995390ea83b8014e944Spectrum
Predicted GC-MSMethyl stearate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0aor-4950000000-78e64bf09fedef4d0c99Spectrum
Predicted GC-MSMethyl stearate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-0090000000-40e9fdec5d7b1c392edf2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05p5-5690000000-a1edab3e59cf14d02c9b2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-8920000000-25a9235db1a56b33bfbf2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-f6314fe62cd04a3e14ff2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kb-1090000000-a0b652cf1b2d7882ac1b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9140000000-ec35b8c1cbc5bcdde1dd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014j-0090000000-02652401761724d45c462021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kb-1090000000-b16e7a45c799b9d5041b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9040000000-a12276379926e01cb3262021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-2190000000-c2e750ddd33f579999e22021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05mk-9360000000-9f2228bed32ab09bf6742021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-ab5a36f7748a26eae8102021-09-25View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0034154
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012437
KNApSAcK IDC00030759
Chemspider ID7909
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8201
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available