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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 18:56:57 UTC
Update Date2022-03-07 02:54:00 UTC
HMDB IDHMDB0034154
Secondary Accession Numbers
  • HMDB34154
Metabolite Identification
Common NameMethyl stearate
DescriptionMethyl stearate 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. Based on a literature review a small amount of articles have been published on Methyl stearate.
Structure
Data?1563862519
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 Weight298.5038
Monoisotopic Molecular Weight298.28718046
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

Biological location

Source

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point39.1 °CNot Available
Boiling Point181.00 to 182.00 °C. @ 4.00 mm HgThe Good Scents Company Information System
Water Solubility0.00093 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP8.35Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.4e-05 g/LALOGPS
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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+179.23231661259
DarkChem[M-H]-179.13931661259
DeepCCS[M+H]+174.07530932474
DeepCCS[M-H]-170.23530932474
DeepCCS[M-2H]-208.04430932474
DeepCCS[M+Na]+183.7130932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl stearateCCCCCCCCCCCCCCCCCC(=O)OC2454.7Standard polar33892256
Methyl stearateCCCCCCCCCCCCCCCCCC(=O)OC2104.6Standard non polar33892256
Methyl stearateCCCCCCCCCCCCCCCCCC(=O)OC2154.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Methyl stearate GC-MS (Non-derivatized)splash10-000i-9410000000-1df88d06542f79b504a32014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl stearate EI-B (Non-derivatized)splash10-000i-9140000000-9c8fe8a8792848c128b92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl stearate EI-B (Non-derivatized)splash10-00dr-9100000000-e33d3c888348ee4595da2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl stearate CI-B (Non-derivatized)splash10-0002-1091000000-a8ca040a24cfff37f7e82017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl stearate EI-B (Non-derivatized)splash10-00du-9120000000-8de4d0b66a666bceb8d72017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl stearate EI-B (Non-derivatized)splash10-059f-9000000000-7bd9ba6fa57c2802c6082017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl stearate EI-B (Non-derivatized)splash10-05fu-9000000000-71ef3d29b74452696ed82017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl stearate GC-MS (Non-derivatized)splash10-000i-9410000000-1df88d06542f79b504a32017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl stearate GC-EI-TOF (Non-derivatized)splash10-000i-9400000000-c995390ea83b8014e9442017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl stearate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0aor-4950000000-78e64bf09fedef4d0c992017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl stearate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl stearate 10V, Positive-QTOFsplash10-00kb-0090000000-40e9fdec5d7b1c392edf2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl stearate 20V, Positive-QTOFsplash10-05p5-5690000000-a1edab3e59cf14d02c9b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl stearate 40V, Positive-QTOFsplash10-052f-8920000000-25a9235db1a56b33bfbf2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl stearate 10V, Negative-QTOFsplash10-0002-0090000000-f6314fe62cd04a3e14ff2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl stearate 20V, Negative-QTOFsplash10-00kb-1090000000-a0b652cf1b2d7882ac1b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl stearate 40V, Negative-QTOFsplash10-052f-9140000000-ec35b8c1cbc5bcdde1dd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl stearate 10V, Negative-QTOFsplash10-014j-0090000000-02652401761724d45c462021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl stearate 20V, Negative-QTOFsplash10-00kb-1090000000-b16e7a45c799b9d5041b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl stearate 40V, Negative-QTOFsplash10-0a4l-9040000000-a12276379926e01cb3262021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl stearate 10V, Positive-QTOFsplash10-0002-2190000000-c2e750ddd33f579999e22021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl stearate 20V, Positive-QTOFsplash10-05mk-9360000000-9f2228bed32ab09bf6742021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl stearate 40V, Positive-QTOFsplash10-0a4l-9000000000-ab5a36f7748a26eae8102021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB 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
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1040351
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.