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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:06 UTC
Update Date2022-03-07 02:52:15 UTC
HMDB IDHMDB0029695
Secondary Accession Numbers
  • HMDB29695
Metabolite Identification
Common NameHexacosanal
DescriptionHexacosanal, also known as ceraldehyde or N-hexacosan-1-al, 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, hexacosanal is considered to be a fatty aldehyde. Based on a literature review a significant number of articles have been published on Hexacosanal.
Structure
Data?1582753452
Synonyms
ValueSource
1-HexacosanalChEBI
CeraldehydeChEBI
N-Hexacosan-1-alChEBI
N-HexacosanalChEBI
Chemical FormulaC26H52O
Average Molecular Weight380.6905
Monoisotopic Molecular Weight380.401816286
IUPAC Namehexacosanal
Traditional Namecerotoyl
CAS Registry Number26627-85-0
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCC=O
InChI Identifier
InChI=1S/C26H52O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27/h26H,2-25H2,1H3
InChI KeyQAXXQMIHMLTJQI-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

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point73 - 73.5 °CNot Available
Boiling Point395.00 to 396.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility4.8e-07 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP12.596 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility7.9e-06 g/LALOGPS
logP10.34ALOGPS
logP10.54ChemAxon
logS-7.7ALOGPS
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 Count24ChemAxon
Refractivity122.17 m³·mol⁻¹ChemAxon
Polarizability54.85 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]+204.02331661259
DarkChem[M-H]-204.66631661259
DeepCCS[M+H]+197.49830932474
DeepCCS[M-H]-194.94830932474
DeepCCS[M-2H]-229.23130932474
DeepCCS[M+Na]+205.20230932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
HexacosanalCCCCCCCCCCCCCCCCCCCCCCCCCC=O3268.1Standard polar33892256
HexacosanalCCCCCCCCCCCCCCCCCCCCCCCCCC=O2822.5Standard non polar33892256
HexacosanalCCCCCCCCCCCCCCCCCCCCCCCCCC=O2838.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Hexacosanal,1TMS,isomer #1CCCCCCCCCCCCCCCCCCCCCCCCC=CO[Si](C)(C)C3014.0Semi standard non polar33892256
Hexacosanal,1TMS,isomer #1CCCCCCCCCCCCCCCCCCCCCCCCC=CO[Si](C)(C)C2937.0Standard non polar33892256
Hexacosanal,1TBDMS,isomer #1CCCCCCCCCCCCCCCCCCCCCCCCC=CO[Si](C)(C)C(C)(C)C3240.0Semi standard non polar33892256
Hexacosanal,1TBDMS,isomer #1CCCCCCCCCCCCCCCCCCCCCCCCC=CO[Si](C)(C)C(C)(C)C3070.3Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Hexacosanal GC-MS (Non-derivatized) - 70eV, Positivesplash10-074v-5950000000-0eeda6ae4cfe2538b2952017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hexacosanal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hexacosanal 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 - Hexacosanal 10V, Positive-QTOFsplash10-001i-0009000000-fc4e690ebcb930b0ec8b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexacosanal 20V, Positive-QTOFsplash10-03ec-5349000000-8435a31523b43c6dcbd62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexacosanal 40V, Positive-QTOFsplash10-052f-9664000000-6b0bdeea321a3aa237462016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexacosanal 10V, Negative-QTOFsplash10-004i-0009000000-4ef3a851d7407fc201242016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexacosanal 20V, Negative-QTOFsplash10-004i-1009000000-d7eb0766fa3f52485e8a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexacosanal 40V, Negative-QTOFsplash10-0006-9012000000-8120e0e1f3b45c93f1242016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexacosanal 10V, Positive-QTOFsplash10-001i-3009000000-1f2a7146649fbe4e568f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexacosanal 20V, Positive-QTOFsplash10-053r-9026000000-29195cba96bad59af56f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexacosanal 40V, Positive-QTOFsplash10-0a4l-9000000000-e2418546c4e129fc68c72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexacosanal 10V, Negative-QTOFsplash10-004i-0009000000-31beb4d031863a78fe562021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexacosanal 20V, Negative-QTOFsplash10-004i-0009000000-ee6559bb7db3b744e9572021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexacosanal 40V, Negative-QTOFsplash10-054o-8019000000-a5b7496b65535237d2b32021-09-25Wishart 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 IDFDB000884
KNApSAcK IDC00030477
Chemspider ID2341518
KEGG Compound IDNot Available
BioCyc IDCPD-7883
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3084462
PDB IDNot Available
ChEBI ID78439
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1590981
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.