Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:51:03 UTC
Update Date2022-03-07 02:53:25 UTC
HMDB IDHMDB0032661
Secondary Accession Numbers
  • HMDB32661
Metabolite Identification
Common Name2-Methylhexacosane
Description2-Methylhexacosane, also known as isoheptacosane, belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Thus, 2-methylhexacosane is considered to be a hydrocarbon. Based on a literature review very few articles have been published on 2-Methylhexacosane.
Structure
Data?1563862288
Synonyms
ValueSource
2-Methyl-hexacosaneHMDB
IsoheptacosaneHMDB
Chemical FormulaC27H56
Average Molecular Weight380.7335
Monoisotopic Molecular Weight380.438201792
IUPAC Name2-methylhexacosane
Traditional Name2-methylhexacosane
CAS Registry Number1561-02-0
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C27H56/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(2)3/h27H,4-26H2,1-3H3
InChI KeyBEBPORIYFVRVCP-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
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point49 - 50.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.9e-06 g/LALOGPS
logP10.73ALOGPS
logP12.31ChemAxon
logS-8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity125.98 m³·mol⁻¹ChemAxon
Polarizability56.68 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]+204.62531661259
DarkChem[M-H]-205.43431661259
DeepCCS[M+H]+203.66730932474
DeepCCS[M-H]-201.11730932474
DeepCCS[M-2H]-234.6130932474
DeepCCS[M+Na]+210.0130932474
AllCCS[M+H]+220.932859911
AllCCS[M+H-H2O]+218.832859911
AllCCS[M+NH4]+222.832859911
AllCCS[M+Na]+223.432859911
AllCCS[M-H]-205.432859911
AllCCS[M+Na-2H]-208.632859911
AllCCS[M+HCOO]-212.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-MethylhexacosaneCCCCCCCCCCCCCCCCCCCCCCCCC(C)C2654.8Standard polar33892256
2-MethylhexacosaneCCCCCCCCCCCCCCCCCCCCCCCCC(C)C2677.8Standard non polar33892256
2-MethylhexacosaneCCCCCCCCCCCCCCCCCCCCCCCCC(C)C2665.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylhexacosane GC-MS (Non-derivatized) - 70eV, Positivesplash10-01re-6962000000-f9a3f5dad58ad148452d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylhexacosane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylhexacosane 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 - 2-Methylhexacosane 10V, Positive-QTOFsplash10-001i-1119000000-5c6a55279c1a30afed132016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylhexacosane 20V, Positive-QTOFsplash10-05ar-7898000000-7bd71a49bf85d63e74112016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylhexacosane 40V, Positive-QTOFsplash10-0abc-9373000000-2d2ed21677f8f62f48332016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylhexacosane 10V, Negative-QTOFsplash10-004i-0009000000-7171bef1795fb978dd692016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylhexacosane 20V, Negative-QTOFsplash10-004i-0009000000-d77b04f2898d5de5caaf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylhexacosane 40V, Negative-QTOFsplash10-0a4i-4596000000-6dbc68625d770a9dff122016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylhexacosane 10V, Negative-QTOFsplash10-004i-0009000000-c28cff0006c681ff1da02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylhexacosane 20V, Negative-QTOFsplash10-004i-0009000000-c28cff0006c681ff1da02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylhexacosane 40V, Negative-QTOFsplash10-004i-2229000000-22c1b86b65682049091d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylhexacosane 10V, Positive-QTOFsplash10-001i-2009000000-79997ff67124a176f18f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylhexacosane 20V, Positive-QTOFsplash10-0ac0-9103000000-c299964713b277d440d42021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylhexacosane 40V, Positive-QTOFsplash10-0a4l-9000000000-6dc295f30f2f3d53b77d2021-09-25Wishart 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 IDFDB010612
KNApSAcK IDNot Available
Chemspider ID133028
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound150931
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.. .