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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2014-10-08 15:56:01 UTC
Update Date2019-07-23 07:17:20 UTC
HMDB IDHMDB0061858
Secondary Accession Numbers
  • HMDB61858
Metabolite Identification
Common Name7-Hexadecenoic acid, methyl ester
Description7-Hexadecenoic acid, methyl ester 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. 7-Hexadecenoic acid, methyl ester is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Data?1563866240
Synonyms
ValueSource
7-Hexadecenoate, methyl esterGenerator
Chemical FormulaC17H32O2
Average Molecular Weight268.4348
Monoisotopic Molecular Weight268.240230268
IUPAC Namemethyl (7Z)-hexadec-7-enoate
Traditional Namemethyl (7Z)-hexadec-7-enoate
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCCCCC)=C(/[H])CCCCCC(=O)OC
InChI Identifier
InChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h10-11H,3-9,12-16H2,1-2H3/b11-10-
InChI KeyFXCDESKKWMGGON-KHPPLWFESA-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

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility9.4e-05 g/LALOGPS
logP10(6.86) g/LALOGPS
logP10(6.04) g/LChemAxon
logS10(-6.5) g/LALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity82.97 m³·mol⁻¹ChemAxon
Polarizability34.85 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+172.42731661259
DarkChem[M-H]-173.6631661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 7-Hexadecenoic acid, methyl ester GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ufu-9830000000-aaa33e5900006d0f4b5b2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-Hexadecenoic acid, methyl ester GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-Hexadecenoic acid, methyl ester 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 - 7-Hexadecenoic acid, methyl ester 10V, Positive-QTOFsplash10-014r-0190000000-2df6102f0e4873b3f5ea2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hexadecenoic acid, methyl ester 20V, Positive-QTOFsplash10-0ap4-6970000000-533ff1586834bacfe7ed2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hexadecenoic acid, methyl ester 40V, Positive-QTOFsplash10-0006-9800000000-6c4b319916ac3b03e7842017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hexadecenoic acid, methyl ester 10V, Negative-QTOFsplash10-014i-0090000000-d2c817fcfb52964e310a2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hexadecenoic acid, methyl ester 20V, Negative-QTOFsplash10-014r-1090000000-ee85e9fc25f1d33725c72017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hexadecenoic acid, methyl ester 40V, Negative-QTOFsplash10-052f-9250000000-b16e60751437b528a3eb2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hexadecenoic acid, methyl ester 10V, Negative-QTOFsplash10-00kr-0090000000-21a9f4206b90277b88432021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hexadecenoic acid, methyl ester 20V, Negative-QTOFsplash10-014r-0090000000-46c82164af8eba2aed5c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hexadecenoic acid, methyl ester 40V, Negative-QTOFsplash10-0a4i-9450000000-070d95c1e2ff67e88f862021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hexadecenoic acid, methyl ester 10V, Positive-QTOFsplash10-014i-4290000000-fbc2f4544561c178b5732021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hexadecenoic acid, methyl ester 20V, Positive-QTOFsplash10-0670-9560000000-c3b7428533510e5ba8572021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hexadecenoic acid, methyl ester 40V, Positive-QTOFsplash10-0a59-9100000000-88d1ce9003a5ed2d404e2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14029831
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)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. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.