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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:51:09 UTC
Update Date2022-03-07 02:53:26 UTC
HMDB IDHMDB0032678
Secondary Accession Numbers
  • HMDB32678
Metabolite Identification
Common Name2-Methylheneicosane
Description2-Methylheneicosane, also known as isodocosane, belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Based on a literature review very few articles have been published on 2-Methylheneicosane.
Structure
Data?1563862291
Synonyms
ValueSource
IsodocosaneHMDB
Chemical FormulaC22H46
Average Molecular Weight310.6006
Monoisotopic Molecular Weight310.359951472
IUPAC Name2-methylhenicosane
Traditional Name2-methylhenicosane
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C22H46/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2)3/h22H,4-21H2,1-3H3
InChI KeyJQMPJOXNMWUULP-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 DescriptorsNot Available
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 Solubility4.9e-06 g/LALOGPS
logP10.18ALOGPS
logP10.09ChemAxon
logS-7.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity102.97 m³·mol⁻¹ChemAxon
Polarizability45.98 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]+184.24131661259
DarkChem[M-H]-185.70131661259
DeepCCS[M+H]+184.79230932474
DeepCCS[M-H]-182.03230932474
DeepCCS[M-2H]-217.65630932474
DeepCCS[M+Na]+193.60330932474
AllCCS[M+H]+198.932859911
AllCCS[M+H-H2O]+196.332859911
AllCCS[M+NH4]+201.332859911
AllCCS[M+Na]+202.032859911
AllCCS[M-H]-190.632859911
AllCCS[M+Na-2H]-192.832859911
AllCCS[M+HCOO]-195.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-MethylheneicosaneCCCCCCCCCCCCCCCCCCCC(C)C2167.8Standard polar33892256
2-MethylheneicosaneCCCCCCCCCCCCCCCCCCCC(C)C2165.4Standard non polar33892256
2-MethylheneicosaneCCCCCCCCCCCCCCCCCCCC(C)C2169.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylheneicosane GC-MS (Non-derivatized) - 70eV, Positivesplash10-06te-5940000000-53400d08c144220bc2e22017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylheneicosane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylheneicosane 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-Methylheneicosane 10V, Positive-QTOFsplash10-03di-1129000000-5280b634aa6bc66f83b62016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylheneicosane 20V, Positive-QTOFsplash10-08fr-8983000000-57c5882d3bdc9089ddd52016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylheneicosane 40V, Positive-QTOFsplash10-0a4l-9330000000-6435e083436fbcb8af822016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylheneicosane 10V, Negative-QTOFsplash10-0a4i-0009000000-461fc641ff14d07f17962016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylheneicosane 20V, Negative-QTOFsplash10-0a4i-0019000000-1a9f07d7a3488e7469bc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylheneicosane 40V, Negative-QTOFsplash10-0a4i-4980000000-b0a4019330e9552e853b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylheneicosane 10V, Negative-QTOFsplash10-0a4i-0009000000-a0262c382efc7fcb33d72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylheneicosane 20V, Negative-QTOFsplash10-0a4i-0009000000-a0262c382efc7fcb33d72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylheneicosane 40V, Negative-QTOFsplash10-0a4i-3298000000-0c819bf362f32e4a21eb2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylheneicosane 10V, Positive-QTOFsplash10-03di-2009000000-e8202e1e18b1b01d5d952021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylheneicosane 20V, Positive-QTOFsplash10-0c00-9003000000-885cf30ddf507ed08ba32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylheneicosane 40V, Positive-QTOFsplash10-0a4l-9000000000-eadd156f1b1eba946db02021-09-24Wishart 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 IDFDB010632
KNApSAcK IDNot Available
Chemspider ID460596
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound528494
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.. .