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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:08 UTC
Update Date2020-02-26 21:44:13 UTC
HMDB IDHMDB0029701
Secondary Accession Numbers
  • HMDB29701
Metabolite Identification
Common Name2-Methyloctacosane
Description2-Methyloctacosane, also known as isononacosane, belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Thus, 2-methyloctacosane is considered to be a hydrocarbon lipid molecule. 2-Methyloctacosane is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, 2-Methyloctacosane has been detected, but not quantified in, a few different foods, such as alcoholic beverages, cereals and cereal products, and citrus. This could make 2-methyloctacosane a potential biomarker for the consumption of these foods.
Structure
Data?1582753453
Synonyms
ValueSource
2-Methyl-octacosaneHMDB
IsononacosaneHMDB
Chemical FormulaC29H60
Average Molecular Weight408.7867
Monoisotopic Molecular Weight408.46950192
IUPAC Name2-methyloctacosane
Traditional Name2-methyloctacosane
CAS Registry Number1560-98-1
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C29H60/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(2)3/h29H,4-28H2,1-3H3
InChI KeyYGCGPCUUTAKOEU-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

Route of exposure:

Biological location:

Source:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.8e-06 g/LALOGPS
logP10.89ALOGPS
logP13.2ChemAxon
logS-8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count25ChemAxon
Refractivity135.18 m³·mol⁻¹ChemAxon
Polarizability61 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01y5-7974000000-bfb68de9e19585ca7ae6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1111900000-3b8a7a7764d7508a6483Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-7896300000-b5791ddde1b1d17dc873Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pbc-9486000000-f9f1323b2fd470149380Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000900000-71034ae0e6ec95aeb86eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0000900000-a75275dc8d68e087631fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pbc-5698000000-428a239b0a67e2daaa12Spectrum
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
FoodDB IDFDB000891
KNApSAcK IDNot Available
Chemspider ID452835
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound519147
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH 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.. .