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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:40:35 UTC
Update Date2022-03-07 02:52:48 UTC
HMDB IDHMDB0031039
Secondary Accession Numbers
  • HMDB31039
Metabolite Identification
Common NameHeptadecanal
DescriptionHeptadecanal, also known as margaraldehyde, 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, heptadecanal is considered to be a fatty aldehyde. Based on a literature review a significant number of articles have been published on Heptadecanal.
Structure
Data?1563862074
Synonyms
ValueSource
1-HeptadecanalChEBI
Heptadecan-1-alChEBI
Hexadecyl aldehydeChEBI
MargaraldehydeChEBI
N-HeptadecanalChEBI
Chemical FormulaC17H34O
Average Molecular Weight254.4513
Monoisotopic Molecular Weight254.26096571
IUPAC Nameheptadecanal
Traditional Nameheptadecanal
CAS Registry Number629-90-3
SMILES
CCCCCCCCCCCCCCCCC=O
InChI Identifier
InChI=1S/C17H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h17H,2-16H2,1H3
InChI KeyPIYDVAYKYBWPPY-UHFFFAOYSA-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
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point36 °CNot Available
Boiling Point309.00 to 310.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility0.016 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP7.537 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.5e-05 g/LALOGPS
logP7.88ALOGPS
logP6.54ChemAxon
logS-6.9ALOGPS
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
Refractivity80.76 m³·mol⁻¹ChemAxon
Polarizability35.54 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]+168.27331661259
DarkChem[M-H]-167.74731661259
DeepCCS[M+H]+170.14830932474
DeepCCS[M-H]-166.12830932474
DeepCCS[M-2H]-203.70430932474
DeepCCS[M+Na]+179.37330932474
AllCCS[M+H]+173.832859911
AllCCS[M+H-H2O]+170.732859911
AllCCS[M+NH4]+176.732859911
AllCCS[M+Na]+177.632859911
AllCCS[M-H]-172.732859911
AllCCS[M+Na-2H]-174.032859911
AllCCS[M+HCOO]-175.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
HeptadecanalCCCCCCCCCCCCCCCCC=O2276.7Standard polar33892256
HeptadecanalCCCCCCCCCCCCCCCCC=O1895.2Standard non polar33892256
HeptadecanalCCCCCCCCCCCCCCCCC=O1925.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Heptadecanal,1TMS,isomer #1CCCCCCCCCCCCCCCC=CO[Si](C)(C)C2117.6Semi standard non polar33892256
Heptadecanal,1TMS,isomer #1CCCCCCCCCCCCCCCC=CO[Si](C)(C)C2050.3Standard non polar33892256
Heptadecanal,1TBDMS,isomer #1CCCCCCCCCCCCCCCC=CO[Si](C)(C)C(C)(C)C2340.1Semi standard non polar33892256
Heptadecanal,1TBDMS,isomer #1CCCCCCCCCCCCCCCC=CO[Si](C)(C)C(C)(C)C2230.3Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Heptadecanal GC-MS (Non-derivatized) - 70eV, Positivesplash10-000j-7920000000-f022526ccb108687ac782017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Heptadecanal 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 - Heptadecanal 10V, Positive-QTOFsplash10-0a4i-0190000000-736b5e4ab685f8652cff2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptadecanal 20V, Positive-QTOFsplash10-0a4r-8790000000-0e1c1855f623944634892016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptadecanal 40V, Positive-QTOFsplash10-052f-9520000000-776143c54fbc383ca4f32016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptadecanal 10V, Negative-QTOFsplash10-0udi-0090000000-2dda21d5345d87c18d5d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptadecanal 20V, Negative-QTOFsplash10-0udi-1090000000-515fb5c405c4865c93552016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptadecanal 40V, Negative-QTOFsplash10-0006-9110000000-e80ca283f547dcfac5832016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptadecanal 10V, Negative-QTOFsplash10-0udi-0090000000-59555612c7578f56627b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptadecanal 20V, Negative-QTOFsplash10-0udi-0090000000-725ca36a8d937273dfe72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptadecanal 40V, Negative-QTOFsplash10-0k96-9640000000-e76918ab9bf64ae56e5a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptadecanal 10V, Positive-QTOFsplash10-0a4i-5290000000-6a49c6da0586ae6da5012021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptadecanal 20V, Positive-QTOFsplash10-0a4i-9200000000-e326e78ae8f06258ae0d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptadecanal 40V, Positive-QTOFsplash10-0a4l-9000000000-f008ec884278321922df2021-09-24Wishart 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 IDFDB003033
KNApSAcK IDC00042579
Chemspider ID64625
KEGG Compound IDNot Available
BioCyc IDCPD-14719
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71552
PDB IDNot Available
ChEBI ID138631
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1419401
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.