Hmdb loader
Survey
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:31:15 UTC
Update Date2022-03-07 02:56:47 UTC
HMDB IDHMDB0040908
Secondary Accession Numbers
  • HMDB40908
Metabolite Identification
Common Name4-Methylnonacosane
Description4-Methylnonacosane 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 4-Methylnonacosane.
Structure
Data?1563863602
SynonymsNot Available
Chemical FormulaC30H62
Average Molecular Weight422.8133
Monoisotopic Molecular Weight422.485151984
IUPAC Name4-methylnonacosane
Traditional Name4-methylnonacosane
CAS Registry Number125208-64-2
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCC(C)CCC
InChI Identifier
InChI=1S/C30H62/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-30(3)28-5-2/h30H,4-29H2,1-3H3
InChI KeyINYZHMFILKJYAJ-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
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point56 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility4.1e-06 g/LALOGPS
logP11.05ALOGPS
logP13.64ChemAxon
logS-8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity139.78 m³·mol⁻¹ChemAxon
Polarizability62.95 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]+215.29731661259
DarkChem[M-H]-217.36931661259
DeepCCS[M+H]+212.4330932474
DeepCCS[M-H]-209.87930932474
DeepCCS[M-2H]-243.08330932474
DeepCCS[M+Na]+218.77330932474
AllCCS[M+H]+232.232859911
AllCCS[M+H-H2O]+230.432859911
AllCCS[M+NH4]+233.832859911
AllCCS[M+Na]+234.332859911
AllCCS[M-H]-214.132859911
AllCCS[M+Na-2H]-217.932859911
AllCCS[M+HCOO]-222.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-MethylnonacosaneCCCCCCCCCCCCCCCCCCCCCCCCCC(C)CCC2949.8Standard polar33892256
4-MethylnonacosaneCCCCCCCCCCCCCCCCCCCCCCCCCC(C)CCC2973.7Standard non polar33892256
4-MethylnonacosaneCCCCCCCCCCCCCCCCCCCCCCCCCC(C)CCC2965.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methylnonacosane GC-MS (Non-derivatized) - 70eV, Positivesplash10-004j-3965000000-f5eb962902da5d60abbf2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methylnonacosane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methylnonacosane 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 - 4-Methylnonacosane 10V, Positive-QTOFsplash10-00di-0012900000-f334d6af62273828debc2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylnonacosane 20V, Positive-QTOFsplash10-0079-5897300000-69d5e3e070a50312a52c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylnonacosane 40V, Positive-QTOFsplash10-002r-7497000000-790ba7c68960ae47b7f42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylnonacosane 10V, Negative-QTOFsplash10-00di-0000900000-0986e7c1cc62f1bcf9572017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylnonacosane 20V, Negative-QTOFsplash10-00di-0000900000-9627a456c8bfe7480bab2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylnonacosane 40V, Negative-QTOFsplash10-0a70-2964400000-20732d77e17e20ef652d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylnonacosane 10V, Negative-QTOFsplash10-00di-0000900000-24cb84fc6dbe2e51364b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylnonacosane 20V, Negative-QTOFsplash10-00di-0000900000-e2182a86e04c622886032021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylnonacosane 40V, Negative-QTOFsplash10-00di-3308900000-00516c063ff8f01dbbb02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylnonacosane 10V, Positive-QTOFsplash10-00di-2000900000-23b73ca4d5dee02362942021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylnonacosane 20V, Positive-QTOFsplash10-05fr-9101300000-d8b49f62a4bd8db138e62021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylnonacosane 40V, Positive-QTOFsplash10-052f-9000000000-1a8613fa69a0551c2a5a2021-09-25Wishart 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 IDFDB020745
KNApSAcK IDC00056728
Chemspider ID35015046
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22223831
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.. .