Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:54:13 UTC
Update Date2022-03-07 02:53:37 UTC
HMDB IDHMDB0033180
Secondary Accession Numbers
  • HMDB33180
Metabolite Identification
Common Name15-Nonacosanol
Description15-Nonacosanol 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. Thus, 15-nonacosanol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on 15-Nonacosanol.
Structure
Data?1563862364
Synonyms
ValueSource
Nonacosan-15-olHMDB
Chemical FormulaC29H60O
Average Molecular Weight424.7861
Monoisotopic Molecular Weight424.464416542
IUPAC Namenonacosan-15-ol
Traditional Namenonacosan-15-ol
CAS Registry Number2764-81-0
SMILES
CCCCCCCCCCCCCCC(O)CCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C29H60O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29(30)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30H,3-28H2,1-2H3
InChI KeyKENDAPSPCLAHAG-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
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point83.1 - 83.8 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility5.0e-08 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.2e-05 g/LALOGPS
logP10.34ALOGPS
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
Polarizability62.05 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]+215.03331661259
DarkChem[M-H]-216.04231661259
DeepCCS[M+H]+213.56530932474
DeepCCS[M-H]-211.1230932474
DeepCCS[M-2H]-244.21830932474
DeepCCS[M+Na]+219.90830932474
AllCCS[M+H]+235.532859911
AllCCS[M+H-H2O]+233.732859911
AllCCS[M+NH4]+237.232859911
AllCCS[M+Na]+237.632859911
AllCCS[M-H]-213.432859911
AllCCS[M+Na-2H]-216.332859911
AllCCS[M+HCOO]-219.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
15-NonacosanolCCCCCCCCCCCCCCC(O)CCCCCCCCCCCCCC2914.7Standard polar33892256
15-NonacosanolCCCCCCCCCCCCCCC(O)CCCCCCCCCCCCCC3159.8Standard non polar33892256
15-NonacosanolCCCCCCCCCCCCCCC(O)CCCCCCCCCCCCCC3103.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
15-Nonacosanol,1TMS,isomer #1CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)O[Si](C)(C)C3046.8Semi standard non polar33892256
15-Nonacosanol,1TBDMS,isomer #1CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C3368.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 15-Nonacosanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-004j-5975100000-a2d9203abaeb6140fb7b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 15-Nonacosanol GC-MS (1 TMS) - 70eV, Positivesplash10-009b-9323300000-8490a6db72739993a2e42017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 15-Nonacosanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 15-Nonacosanol 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 - 15-Nonacosanol 10V, Positive-QTOFsplash10-0a6r-0000900000-66e4a9f000371da886432016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 15-Nonacosanol 20V, Positive-QTOFsplash10-0a6r-4833900000-1ad432f613916a1e48d12016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 15-Nonacosanol 40V, Positive-QTOFsplash10-052f-8955000000-51f1a3dc52e24d47fa832016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 15-Nonacosanol 10V, Negative-QTOFsplash10-00di-0000900000-365d632d74e33d9a417d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 15-Nonacosanol 20V, Negative-QTOFsplash10-00di-0100900000-ed22d7c4ad88380d91a92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 15-Nonacosanol 40V, Negative-QTOFsplash10-05bb-4970300000-067e7cfe4aab9280066e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 15-Nonacosanol 10V, Negative-QTOFsplash10-00di-0000900000-a2dcead32faa75ab536e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 15-Nonacosanol 20V, Negative-QTOFsplash10-00di-0000900000-74d8320fb765391e69f52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 15-Nonacosanol 40V, Negative-QTOFsplash10-05fr-0249500000-2e7886d1125279ef1ce42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 15-Nonacosanol 10V, Positive-QTOFsplash10-0a6r-2001900000-8357aa33bcf6553469792021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 15-Nonacosanol 20V, Positive-QTOFsplash10-0a4i-9222600000-e30aaeb39e8abe06ab3b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 15-Nonacosanol 40V, Positive-QTOFsplash10-0a4l-9010000000-9f82b2737539d998b6522021-09-22Wishart 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 IDFDB011191
KNApSAcK IDC00035141
Chemspider ID13426415
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound18459409
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1833651
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.