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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:05 UTC
Update Date2022-03-07 02:52:15 UTC
HMDB IDHMDB0029690
Secondary Accession Numbers
  • HMDB29690
Metabolite Identification
Common NameOctacosanal
DescriptionOctacosanal, also known as montanaldehyde or N-octacosan-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, octacosanal is considered to be a fatty aldehyde. Based on a literature review a significant number of articles have been published on Octacosanal.
Structure
Data?1582753452
Synonyms
ValueSource
1-OctacosanalChEBI
MontanaldehydeChEBI
Montanic aldehydeChEBI
N-Octacosan-1-alChEBI
N-OctacosanalChEBI
Chemical FormulaC28H56O
Average Molecular Weight408.7436
Monoisotopic Molecular Weight408.433116414
IUPAC Nameoctacosanal
Traditional Nameoctacosanal
CAS Registry Number22725-64-0
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCC=O
InChI Identifier
InChI=1S/C28H56O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h28H,2-27H2,1H3
InChI KeyLVXORIXZNUNHGQ-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
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point410.00 to 411.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility4.7e-08 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP13.659 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility8.9e-06 g/LALOGPS
logP10.59ALOGPS
logP11.43ChemAxon
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 Count26ChemAxon
Refractivity131.37 m³·mol⁻¹ChemAxon
Polarizability59.15 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]+211.97131661259
DarkChem[M-H]-212.01631661259
DeepCCS[M+H]+204.74330932474
DeepCCS[M-H]-202.19330932474
DeepCCS[M-2H]-235.90930932474
DeepCCS[M+Na]+211.26130932474
AllCCS[M+H]+228.232859911
AllCCS[M+H-H2O]+226.332859911
AllCCS[M+NH4]+230.032859911
AllCCS[M+Na]+230.532859911
AllCCS[M-H]-209.032859911
AllCCS[M+Na-2H]-211.832859911
AllCCS[M+HCOO]-215.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
OctacosanalCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O3433.7Standard polar33892256
OctacosanalCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O3026.8Standard non polar33892256
OctacosanalCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O3042.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Octacosanal,1TMS,isomer #1CCCCCCCCCCCCCCCCCCCCCCCCCCC=CO[Si](C)(C)C3214.9Semi standard non polar33892256
Octacosanal,1TMS,isomer #1CCCCCCCCCCCCCCCCCCCCCCCCCCC=CO[Si](C)(C)C3132.6Standard non polar33892256
Octacosanal,1TBDMS,isomer #1CCCCCCCCCCCCCCCCCCCCCCCCCCC=CO[Si](C)(C)C(C)(C)C3447.0Semi standard non polar33892256
Octacosanal,1TBDMS,isomer #1CCCCCCCCCCCCCCCCCCCCCCCCCCC=CO[Si](C)(C)C(C)(C)C3255.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Octacosanal GC-MS (Non-derivatized) - 70eV, Positivesplash10-074v-5950000000-0eeda6ae4cfe2538b2952017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Octacosanal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Octacosanal 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 - Octacosanal 10V, Positive-QTOFsplash10-0a4i-0004900000-174fcb8a9a87b9c23b922016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octacosanal 20V, Positive-QTOFsplash10-052f-5449200000-dc3d73eb8655bcdce78e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octacosanal 40V, Positive-QTOFsplash10-052f-9566000000-ea6ba452b9086208c8be2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octacosanal 10V, Negative-QTOFsplash10-0a4i-0000900000-7897c640b4cde28065192016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octacosanal 20V, Negative-QTOFsplash10-0a4i-2002900000-3fddede0ff0fae9c5fd62016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octacosanal 40V, Negative-QTOFsplash10-0006-9011000000-8c925009604ba07b61772016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octacosanal 10V, Positive-QTOFsplash10-0a4i-4003900000-2bf7227fec872c9aed4e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octacosanal 20V, Positive-QTOFsplash10-0a4i-9014200000-8bbd632c77ac72b3078d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octacosanal 40V, Positive-QTOFsplash10-0a4l-9010000000-f8745465b2165751dc762021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octacosanal 10V, Negative-QTOFsplash10-0a4i-0000900000-e5a8eb9c861e1fc20c242021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octacosanal 20V, Negative-QTOFsplash10-0a4i-0001900000-b793f8a34e07efdd0f762021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octacosanal 40V, Negative-QTOFsplash10-0a4l-9008300000-ff5eaa837ceb53414c0c2021-09-24Wishart 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 IDFDB000876
KNApSAcK IDC00057268
Chemspider ID2341445
KEGG Compound IDNot Available
BioCyc IDCPD-7884
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3084376
PDB IDNot Available
ChEBI ID78441
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1590971
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.