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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:35:49 UTC
Update Date2021-09-14 15:42:47 UTC
HMDB IDHMDB0038309
Secondary Accession Numbers
  • HMDB38309
Metabolite Identification
Common Namexi-3-Methylpentacosane
Descriptionxi-3-Methylpentacosane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Thus, XI-3-methylpentacosane is considered to be a hydrocarbon. xi-3-Methylpentacosane has been detected, but not quantified in, alcoholic beverages and citrus. This could make XI-3-methylpentacosane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on xi-3-Methylpentacosane.
Structure
Data?1563863176
SynonymsNot Available
Chemical FormulaC26H54
Average Molecular Weight366.707
Monoisotopic Molecular Weight366.422551728
IUPAC Name3-methylpentacosane
Traditional Name3-methylpentacosane
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C26H54/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(3)5-2/h26H,4-25H2,1-3H3
InChI KeyVNSJCJLDAGMPAO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassAlkanes
Direct ParentBranched alkanes
Alternative ParentsNot Available
Substituents
  • Branched alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Source

Route of exposure

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
Water Solubility4.0e-06 g/LALOGPS
logP10(10.75) g/LALOGPS
logP10(11.86) g/LChemAxon
logS10(-8) g/LALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity121.38 m³·mol⁻¹ChemAxon
Polarizability54.4 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]+200.53231661259
DarkChem[M-H]-201.94331661259

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
xi-3-MethylpentacosaneCCCCCCCCCCCCCCCCCCCCCCC(C)CC2564.2Standard polar33892256
xi-3-MethylpentacosaneCCCCCCCCCCCCCCCCCCCCCCC(C)CC2575.7Standard non polar33892256
xi-3-MethylpentacosaneCCCCCCCCCCCCCCCCCCCCCCC(C)CC2577.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - xi-3-Methylpentacosane GC-MS (Non-derivatized) - 70eV, Positivesplash10-000j-5963000000-027587b59315818d74642017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - xi-3-Methylpentacosane 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 - xi-3-Methylpentacosane 10V, Positive-QTOFsplash10-014i-1119000000-7dddb4ddd4bdc8cafe6a2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-3-Methylpentacosane 20V, Positive-QTOFsplash10-01bi-6895000000-884a1781c17e312f12a72015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-3-Methylpentacosane 40V, Positive-QTOFsplash10-0ab9-9371000000-1a343d653146d652863e2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-3-Methylpentacosane 10V, Negative-QTOFsplash10-014i-0009000000-492daf82f022d4fee1a32015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-3-Methylpentacosane 20V, Negative-QTOFsplash10-014i-0009000000-6b4803dc066192aa2a4b2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-3-Methylpentacosane 40V, Negative-QTOFsplash10-00kb-3983000000-6f7d117b1f7694bb6c952015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-3-Methylpentacosane 10V, Positive-QTOFsplash10-014i-2009000000-912670503003b0ca1ff62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-3-Methylpentacosane 20V, Positive-QTOFsplash10-0aor-9013000000-627c070f8c9696d6b9ab2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-3-Methylpentacosane 40V, Positive-QTOFsplash10-0a4l-9000000000-6e7b86ad3da46e915f992021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-3-Methylpentacosane 10V, Negative-QTOFsplash10-014i-0009000000-9604c540c7351ea1cf7b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-3-Methylpentacosane 20V, Negative-QTOFsplash10-014i-0009000000-9604c540c7351ea1cf7b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-3-Methylpentacosane 40V, Negative-QTOFsplash10-014i-2149000000-9e185adb3f4c040728782021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB017638
KNApSAcK IDNot Available
Chemspider ID164227
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound189001
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 References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .