Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 06:46:45 UTC
Update Date2021-09-23 06:46:45 UTC
HMDB IDHMDB0302121
Secondary Accession NumbersNone
Metabolite Identification
Common NameNonacosan-13-ol
DescriptionNonacosan-13-ol is a member of the class of compounds known as long-chain fatty alcohols. Long-chain fatty alcohols are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Nonacosan-13-ol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Nonacosan-13-ol can be found in common pea, which makes nonacosan-13-ol a potential biomarker for the consumption of this food product.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC29H60O
Average Molecular Weight424.7861
Monoisotopic Molecular Weight424.464416542
IUPAC Namenonacosan-12-ol
Traditional Namenonacosan-12-ol
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCC(O)CCCCCCCCCCC
InChI Identifier
InChI=1S/C29H60O/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-29(30)27-25-23-21-19-12-10-8-6-4-2/h29-30H,3-28H2,1-2H3
InChI KeySNRLCXQLRQLJNF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentLong-chain fatty alcohols
Alternative Parents
Substituents
  • Long chain fatty alcohol
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
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
logP10.35ALOGPS
logP11.97ChemAxon
logS-7.6ALOGPS
pKa (Strongest Acidic)18.48ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity136.9 m³·mol⁻¹ChemAxon
Polarizability61.57 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
AllCCS[M+H]+235.48132859911
AllCCS[M+H-H2O]+233.65232859911
AllCCS[M+Na]+237.64332859911
AllCCS[M+NH4]+237.16232859911
AllCCS[M-H]-213.36932859911
AllCCS[M+Na-2H]-216.31432859911
AllCCS[M+HCOO]-219.71232859911
DeepCCS[M+H]+212.80830932474
DeepCCS[M-H]-210.34130932474
DeepCCS[M-2H]-243.4630932474
DeepCCS[M+Na]+219.15130932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonacosan-13-ol 10V, Positive-QTOFsplash10-0a6r-0000900000-ba56d9ab06504f7336a12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonacosan-13-ol 20V, Positive-QTOFsplash10-0a6r-3397700000-d7297fb739ed522dcf7c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonacosan-13-ol 40V, Positive-QTOFsplash10-002u-7596000000-d86ec7114492141046242016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonacosan-13-ol 10V, Negative-QTOFsplash10-00di-0000900000-892e2b440e3464b926d62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonacosan-13-ol 20V, Negative-QTOFsplash10-00di-0020900000-3368bf494173b8b4ba5d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonacosan-13-ol 40V, Negative-QTOFsplash10-05o9-0492100000-cdd6a7b35cae5540b5932016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonacosan-13-ol 10V, Positive-QTOFsplash10-0a6r-1001900000-d3501b068c20003f46802021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonacosan-13-ol 20V, Positive-QTOFsplash10-0a4i-9112700000-49804c06579ed732621a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonacosan-13-ol 40V, Positive-QTOFsplash10-0a4l-9000000000-6c5f757a256bd85249bd2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonacosan-13-ol 10V, Negative-QTOFsplash10-00di-0000900000-a2dcead32faa75ab536e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonacosan-13-ol 20V, Negative-QTOFsplash10-00di-0000900000-a77bc72527b262158d682021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonacosan-13-ol 40V, Negative-QTOFsplash10-0600-0129400000-7c335bcbcaaed5b275522021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB001882
KNApSAcK IDNot Available
Chemspider ID59696288
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound91184113
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available