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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2006-05-22 14:17:51 UTC
Update Date2021-10-13 04:39:11 UTC
HMDB IDHMDB0002384
Secondary Accession Numbers
  • HMDB02384
Metabolite Identification
Common NameStearaldehyde
DescriptionStearaldehyde or octadecanal is a normal long chain fatty aldehyde that can be found in total lipid extracts of muscle tissue. Stearaldehyde can also be found in the plasma of patients with Sjogren-Larsson syndrome. Sjogren-Larsson syndrome (SLS) is an autosomal recessively inherited neurocutaneous disorder caused by a deficiency of the microsomal enzyme fatty aldehyde dehydrogenase (FALDH). (PMID 14564703 , 11408337 ). Octadecanal is often used as the substrate of choice to test FALDH activity in patients suspected of having Sjogren-Larsson syndrome.
Structure
Data?1582752247
Synonyms
ValueSource
1-OctadecanalHMDB
N-OctadecanalHMDB
OctadecanalHMDB
Octadecyl aldehydeHMDB
Stearyl aldehydeHMDB
Chemical FormulaC18H36O
Average Molecular Weight268.4778
Monoisotopic Molecular Weight268.276615774
IUPAC Nameoctadecanal
Traditional Nameoctadecanal
CAS Registry Number638-66-4
SMILES
CCCCCCCCCCCCCCCCCC=O
InChI Identifier
InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h18H,2-17H2,1H3
InChI KeyFWWQKRXKHIRPJY-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
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point38.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point320.00 to 322.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.005 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP8.046 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.2e-05 g/LALOGPS
logP10(8.39) g/LALOGPS
logP10(6.99) g/LChemAxon
logS10(-7.1) 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 Count16ChemAxon
Refractivity85.36 m³·mol⁻¹ChemAxon
Polarizability37.65 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]+172.37931661259
DarkChem[M-H]-172.21431661259
DeepCCS[M+H]+172.11430932474
DeepCCS[M-H]-168.09430932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Stearaldehyde,1TMS,isomer #1CCCCCCCCCCCCCCCCC=CO[Si](C)(C)C2218.1Semi standard non polar33892256
Stearaldehyde,1TMS,isomer #1CCCCCCCCCCCCCCCCC=CO[Si](C)(C)C2149.0Standard non polar33892256
Stearaldehyde,1TMS,isomer #1CCCCCCCCCCCCCCCCC=CO[Si](C)(C)C2189.0Standard polar33892256
Stearaldehyde,1TBDMS,isomer #1CCCCCCCCCCCCCCCCC=CO[Si](C)(C)C(C)(C)C2438.7Semi standard non polar33892256
Stearaldehyde,1TBDMS,isomer #1CCCCCCCCCCCCCCCCC=CO[Si](C)(C)C(C)(C)C2324.5Standard non polar33892256
Stearaldehyde,1TBDMS,isomer #1CCCCCCCCCCCCCCCCC=CO[Si](C)(C)C(C)(C)C2305.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Stearaldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-004s-7920000000-eb77cea6ff1e2f9e61d82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Stearaldehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Stearaldehyde 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 - Stearaldehyde 10V, Positive-QTOFsplash10-014i-0090000000-30cb04aa807a847348002017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Stearaldehyde 20V, Positive-QTOFsplash10-014i-7590000000-6c6b80daaa3bc91991182017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Stearaldehyde 40V, Positive-QTOFsplash10-052f-9630000000-3fafc3f8eb8a81ab4af62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Stearaldehyde 10V, Negative-QTOFsplash10-014i-0090000000-ac08a0577c1a4bcdf9fa2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Stearaldehyde 20V, Negative-QTOFsplash10-014i-1090000000-732200f51dde19b2d0962017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Stearaldehyde 40V, Negative-QTOFsplash10-0006-9120000000-e69838e719f7414221262017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Stearaldehyde 10V, Positive-QTOFsplash10-014i-4190000000-b83032ede5096c39cb402021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Stearaldehyde 20V, Positive-QTOFsplash10-0aor-9320000000-a709a5ea2f32a3eee6ef2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Stearaldehyde 40V, Positive-QTOFsplash10-0a4l-9000000000-b6fda74f9776755394d82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Stearaldehyde 10V, Negative-QTOFsplash10-014i-0090000000-f8d52a37bd931625f1892021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Stearaldehyde 20V, Negative-QTOFsplash10-014i-0090000000-d619cf7178e25dd8c5a22021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Stearaldehyde 40V, Negative-QTOFsplash10-05mo-9460000000-cbe221841a02141928272021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane (predicted from logP)
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not Specified
Normal
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022988
KNApSAcK IDC00056027
Chemspider ID12016
KEGG Compound IDC01838
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12533
PDB IDNot Available
ChEBI ID17034
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1419411
References
Synthesis ReferenceJournal of the Chemical Society [Section] C: Organic (1968), (12), 1412-19.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Gilbertson JR, Ferrell WJ, Gelman RA: Isolation and analysis of free fatty aldehydes from rat, dog, and bovine heart muscle. J Lipid Res. 1967 Jan;8(1):38-45. [PubMed:14564703 ]
  2. Willemsen MA, IJlst L, Steijlen PM, Rotteveel JJ, de Jong JG, van Domburg PH, Mayatepek E, Gabreels FJ, Wanders RJ: Clinical, biochemical and molecular genetic characteristics of 19 patients with the Sjogren-Larsson syndrome. Brain. 2001 Jul;124(Pt 7):1426-37. [PubMed:11408337 ]