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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 18:04:23 UTC
Update Date2021-09-23 18:04:23 UTC
HMDB IDHMDB0302476
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-Pentacosane
Descriptionn-Pentacosane, also known as CH3-[CH2]23-CH3, belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2, and consist entirely of hydrogen atoms and saturated carbon atoms. n-pentacosane is a hydrocarbon lipid molecule that is very hydrophobic, practically insoluble in water, and relatively neutral. n-Pentacosane has been detected in coconuts, avocado, ginkgo nuts, cardamoms, and lindens. This could make n-pentacosane a potential biomarker for the consumption of these foods.
Structure
Thumb
Synonyms
ValueSource
CH3-[CH2]23-CH3ChEBI
N-PentacosaneChEBI
Chemical FormulaC25H52
Average Molecular Weight352.6804
Monoisotopic Molecular Weight352.406901664
IUPAC Namepentacosane
Traditional Namepentacosane
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C25H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h3-25H2,1-2H3
InChI KeyYKNWIILGEFFOPE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassAlkanes
Direct ParentAlkanes
Alternative ParentsNot Available
Substituents
  • Acyclic alkane
  • Alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP10.55ALOGPS
logP11.58ChemAxon
logS-7.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity116.83 m³·mol⁻¹ChemAxon
Polarizability52.67 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]+215.08332859911
AllCCS[M+H-H2O]+212.77232859911
AllCCS[M+Na]+217.82932859911
AllCCS[M+NH4]+217.21732859911
AllCCS[M-H]-198.37332859911
AllCCS[M+Na-2H]-200.6732859911
AllCCS[M+HCOO]-203.36332859911
DeepCCS[M+H]+191.98930932474
DeepCCS[M-H]-189.43930932474
DeepCCS[M-2H]-223.90130932474
DeepCCS[M+Na]+199.93730932474

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - N-Pentacosane GC-MS (Non-derivatized)splash10-00dr-9300000000-8ba9602e9ac0528e51122014-06-16HMDB team, MONA, MassBankView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0abc-9211000000-64a493c9b8adaca8551d2015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Pentacosane 10V, Positive-QTOFsplash10-0udi-0009000000-9f6fff5f590cda431ee62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Pentacosane 20V, Positive-QTOFsplash10-0udi-5679000000-73cbcaef0e945820ae502016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Pentacosane 40V, Positive-QTOFsplash10-052f-9481000000-ce107354ac367303bae32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Pentacosane 10V, Negative-QTOFsplash10-0udi-0009000000-c21b2437e04c9231f6b22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Pentacosane 20V, Negative-QTOFsplash10-0udi-0009000000-ff5cf13871f3d83ca2182016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Pentacosane 40V, Negative-QTOFsplash10-0udu-4594000000-8a7705703178682fb4bf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Pentacosane 10V, Negative-QTOFsplash10-0udi-0009000000-7113ad71e9adb947170c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Pentacosane 20V, Negative-QTOFsplash10-0udi-0009000000-7113ad71e9adb947170c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Pentacosane 40V, Negative-QTOFsplash10-0udi-2159000000-99c47a1ef55495d785d22021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Pentacosane 10V, Positive-QTOFsplash10-0udi-2009000000-3336e0ff0754a2f8651e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Pentacosane 20V, Positive-QTOFsplash10-0pi0-9013000000-4e9874ac12858c1560c02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Pentacosane 40V, Positive-QTOFsplash10-0a4l-9000000000-5f9a9881b1484ddfa8712021-10-21Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
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 IDFDB004730
KNApSAcK IDC00030958
Chemspider ID11900
KEGG Compound IDNot Available
BioCyc IDCPD-7944
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID32938
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1272351
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available