Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:00:21 UTC
Update Date2022-03-07 02:56:58 UTC
HMDB IDHMDB0041335
Secondary Accession Numbers
  • HMDB41335
Metabolite Identification
Common Name8-Heptadecenal
Description8-Heptadecenal 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, 8-heptadecenal is considered to be a fatty aldehyde. Based on a literature review a small amount of articles have been published on 8-Heptadecenal.
Structure
Data?1563863651
Synonyms
ValueSource
8-Heptadecenal, 9ciHMDB
Chemical FormulaC17H32O
Average Molecular Weight252.4354
Monoisotopic Molecular Weight252.245315646
IUPAC Name(8E)-heptadec-8-enal
Traditional Name(8E)-heptadec-8-enal
CAS Registry Number56797-41-2
SMILES
CCCCCCCC\C=C\CCCCCCC=O
InChI Identifier
InChI=1S/C17H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h9-10,17H,2-8,11-16H2,1H3/b10-9+
InChI KeyUZXKSNXOPFPOKK-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 DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility4.3e-05 g/LALOGPS
logP7.07ALOGPS
logP6.18ChemAxon
logS-6.8ALOGPS
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 Count14ChemAxon
Refractivity81.88 m³·mol⁻¹ChemAxon
Polarizability34.59 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]+168.52431661259
DarkChem[M-H]-169.9131661259
DeepCCS[M+H]+171.8830932474
DeepCCS[M-H]-167.8630932474
DeepCCS[M-2H]-205.26130932474
DeepCCS[M+Na]+180.9630932474
AllCCS[M+H]+171.432859911
AllCCS[M+H-H2O]+168.232859911
AllCCS[M+NH4]+174.432859911
AllCCS[M+Na]+175.232859911
AllCCS[M-H]-173.332859911
AllCCS[M+Na-2H]-174.832859911
AllCCS[M+HCOO]-176.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
8-HeptadecenalCCCCCCCC\C=C\CCCCCCC=O2287.1Standard polar33892256
8-HeptadecenalCCCCCCCC\C=C\CCCCCCC=O1868.0Standard non polar33892256
8-HeptadecenalCCCCCCCC\C=C\CCCCCCC=O1890.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
8-Heptadecenal,1TMS,isomer #1CCCCCCCC/C=C/CCCCCC=CO[Si](C)(C)C2102.7Semi standard non polar33892256
8-Heptadecenal,1TMS,isomer #1CCCCCCCC/C=C/CCCCCC=CO[Si](C)(C)C2001.7Standard non polar33892256
8-Heptadecenal,1TBDMS,isomer #1CCCCCCCC/C=C/CCCCCC=CO[Si](C)(C)C(C)(C)C2324.1Semi standard non polar33892256
8-Heptadecenal,1TBDMS,isomer #1CCCCCCCC/C=C/CCCCCC=CO[Si](C)(C)C(C)(C)C2188.8Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 8-Heptadecenal GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udj-9720000000-b24cbb02eb5f5c2c834f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 8-Heptadecenal 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 - 8-Heptadecenal 10V, Positive-QTOFsplash10-0udi-0190000000-411fff49699c4bd3cb512017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Heptadecenal 20V, Positive-QTOFsplash10-0zmr-9880000000-e77f2d7c9722cb7b40f72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Heptadecenal 40V, Positive-QTOFsplash10-052f-9720000000-e7e68c83087aa2ff15a42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Heptadecenal 10V, Negative-QTOFsplash10-0udi-0090000000-6df436bf3f6155ad6a682017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Heptadecenal 20V, Negative-QTOFsplash10-0udi-1090000000-ae35854161297fb8d8a42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Heptadecenal 40V, Negative-QTOFsplash10-0006-9110000000-b3d2483ed2124c4abf382017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Heptadecenal 10V, Positive-QTOFsplash10-0udi-8590000000-000a50e97cdd809acaeb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Heptadecenal 20V, Positive-QTOFsplash10-0awa-9300000000-2742bb2e425120e9e9ab2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Heptadecenal 40V, Positive-QTOFsplash10-0apl-9000000000-41054218126b75ac5a782021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Heptadecenal 10V, Negative-QTOFsplash10-0udi-0090000000-024c912d5c5b702086072021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Heptadecenal 20V, Negative-QTOFsplash10-0udi-0090000000-9fd7d49b3bd4f4a92a232021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Heptadecenal 40V, Negative-QTOFsplash10-052f-9820000000-137531daa15f8ac38cbe2021-09-25Wishart 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 IDFDB021258
KNApSAcK IDNot Available
Chemspider ID16380355
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14543489
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1128591
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.