Showing metabocard for Stearaldehyde (BMDB0002384)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:54:52 UTC
Update Date2020-04-22 15:10:53 UTC
BMDB IDBMDB0002384
Secondary Accession Numbers
  • BMDB02384
Metabolite Identification
Common NameStearaldehyde
DescriptionStearaldehyde 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, stearaldehyde is considered to be a fatty aldehyde. Based on a literature review very few articles have been published on Stearaldehyde.
Structure
Thumb
MOLSDFPDBSMILESInChI
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
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP8.39ALOGPS
logP6.99ChemAxon
logS-7.1ALOGPS
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004s-7920000000-eb77cea6ff1e2f9e61d8View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0090000000-30cb04aa807a84734800View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-7590000000-6c6b80daaa3bc9199118View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9630000000-3fafc3f8eb8a81ab4af6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-ac08a0577c1a4bcdf9faView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-1090000000-732200f51dde19b2d096View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9120000000-e69838e719f741422126View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-4190000000-b83032ede5096c39cb40View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aor-9320000000-a709a5ea2f32a3eee6efView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-b6fda74f9776755394d8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-f8d52a37bd931625f189View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0090000000-d619cf7178e25dd8c5a2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05mo-9460000000-cbe221841a0214192827View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0002384
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
References
Synthesis ReferenceJournal of the Chemical Society [Section] C: Organic (1968), (12), 1412-19.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available