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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:40:05 UTC
Update Date2021-10-13 06:12:31 UTC
HMDB IDHMDB0030965
Secondary Accession Numbers
  • HMDB30965
Metabolite Identification
Common Name9-Octadecenal
Description9-Octadecenal belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms. Thus, 9-octadecenal is considered to be a fatty aldehyde. Based on a literature review a significant number of articles have been published on 9-Octadecenal.
Structure
Data?1563862064
Synonyms
ValueSource
Octadecenyl aldehydeHMDB
OlealdehydeHMDB
Chemical FormulaC18H34O
Average Molecular Weight266.462
Monoisotopic Molecular Weight266.26096571
IUPAC Name(9E)-octadec-9-enal
Traditional Name(E)-octadec-9-enoyl
CAS Registry Number5090-41-5
SMILES
CCCCCCCC\C=C\CCCCCCCC=O
InChI Identifier
InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10,18H,2-8,11-17H2,1H3/b10-9+
InChI KeyZENZJGDPWWLORF-MDZDMXLPSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty aldehydes
Direct ParentFatty aldehydes
Alternative Parents
Substituents
  • Fatty aldehyde
  • Alpha-hydrogen aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point352.00 to 367.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.0079 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP7.637 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.7e-05 g/LALOGPS
logP10(7.44) g/LALOGPS
logP10(6.63) g/LChemAxon
logS10(-7) g/LALOGPS
pKa (Strongest Acidic)15.56ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity86.48 m³·mol⁻¹ChemAxon
Polarizability36.66 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]+172.50731661259
DarkChem[M-H]-173.48231661259

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
9-OctadecenalCCCCCCCC\C=C\CCCCCCCC=O2404.0Standard polar33892256
9-OctadecenalCCCCCCCC\C=C\CCCCCCCC=O1967.9Standard non polar33892256
9-OctadecenalCCCCCCCC\C=C\CCCCCCCC=O1990.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
9-Octadecenal,1TMS,isomer #1CCCCCCCC/C=C/CCCCCCC=CO[Si](C)(C)C2208.1Semi standard non polar33892256
9-Octadecenal,1TMS,isomer #1CCCCCCCC/C=C/CCCCCCC=CO[Si](C)(C)C2097.7Standard non polar33892256
9-Octadecenal,1TBDMS,isomer #1CCCCCCCC/C=C/CCCCCCC=CO[Si](C)(C)C(C)(C)C2430.8Semi standard non polar33892256
9-Octadecenal,1TBDMS,isomer #1CCCCCCCC/C=C/CCCCCCC=CO[Si](C)(C)C(C)(C)C2279.6Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 9-Octadecenal GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udr-8920000000-75006e302f1637ccf8db2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 9-Octadecenal 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 - 9-Octadecenal 10V, Positive-QTOFsplash10-014i-0190000000-fd370b24a756a65280b62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Octadecenal 20V, Positive-QTOFsplash10-01ba-8890000000-c3a019fd21e8fc3c81c02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Octadecenal 40V, Positive-QTOFsplash10-052f-9720000000-f882d7f954ed44ca45ad2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Octadecenal 10V, Negative-QTOFsplash10-014i-0090000000-c9e20a11be057d32b2ff2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Octadecenal 20V, Negative-QTOFsplash10-014i-1090000000-ae5686f6d9ccecf55b6e2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Octadecenal 40V, Negative-QTOFsplash10-0006-9110000000-f120625cdf598b3fbb252016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Octadecenal 10V, Positive-QTOFsplash10-014i-5490000000-e08ed6c5acfaf0dca8a32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Octadecenal 20V, Positive-QTOFsplash10-067j-9300000000-9827f31454823a254c702021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Octadecenal 40V, Positive-QTOFsplash10-0a4l-9000000000-35632a8585aaea664aac2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Octadecenal 10V, Negative-QTOFsplash10-014i-0090000000-e2c41c1577170b9e0b382021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Octadecenal 20V, Negative-QTOFsplash10-014i-0090000000-d90f36326ae845ea12c82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Octadecenal 40V, Negative-QTOFsplash10-05mo-9630000000-342ce8848d0179eb48c52021-09-22Wishart LabView 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 IDFDB002948
KNApSAcK IDNot Available
Chemspider ID4446502
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5283381
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1582131
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.