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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-09 19:53:48 UTC
Update Date2021-09-14 15:44:47 UTC
HMDB IDHMDB0061924
Secondary Accession Numbers
  • HMDB61924
Metabolite Identification
Common Name2,3,5,8-Tetramethyldecane
Description2,3,5,8-Tetramethyldecane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. 2,3,5,8-Tetramethyldecane is possibly neutral.
Structure
Data?1563866247
SynonymsNot Available
Chemical FormulaC14H30
Average Molecular Weight198.388
Monoisotopic Molecular Weight198.23475096
IUPAC Name2,3,5,8-tetramethyldecane
Traditional Name2,3,5,8-tetramethyldecane
CAS Registry NumberNot Available
SMILES
CCC(C)CCC(C)CC(C)C(C)C
InChI Identifier
InChI=1S/C14H30/c1-7-12(4)8-9-13(5)10-14(6)11(2)3/h11-14H,7-10H2,1-6H3
InChI KeyXTIADNINQBIUNR-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
Not AvailableNot Available
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 Solubility0.00012 g/LALOGPS
logP6.38ALOGPS
logP6.06ChemAxon
logS-6.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity66.01 m³·mol⁻¹ChemAxon
Polarizability27.37 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+149.56731661259
DarkChem[M-H]-148.35531661259
DeepCCS[M+H]+159.57530932474
DeepCCS[M-H]-156.93330932474
DeepCCS[M-2H]-192.85430932474
DeepCCS[M+Na]+168.51730932474
AllCCS[M+H]+153.532859911
AllCCS[M+H-H2O]+149.932859911
AllCCS[M+NH4]+156.832859911
AllCCS[M+Na]+157.732859911
AllCCS[M-H]-159.132859911
AllCCS[M+Na-2H]-160.932859911
AllCCS[M+HCOO]-162.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,3,5,8-TetramethyldecaneCCC(C)CCC(C)CC(C)C(C)C1182.7Standard polar33892256
2,3,5,8-TetramethyldecaneCCC(C)CCC(C)CC(C)C(C)C1264.3Standard non polar33892256
2,3,5,8-TetramethyldecaneCCC(C)CCC(C)CC(C)C(C)C1263.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,3,5,8-Tetramethyldecane GC-MS (Non-derivatized) - 70eV, Positivesplash10-06v3-9600000000-b895d005fc30e2eceba92017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3,5,8-Tetramethyldecane 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 - 2,3,5,8-Tetramethyldecane 10V, Positive-QTOFsplash10-0002-1900000000-c03ffc7133e0f302b3c72017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,5,8-Tetramethyldecane 20V, Positive-QTOFsplash10-05ds-8900000000-7a06e160b180d732a36d2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,5,8-Tetramethyldecane 40V, Positive-QTOFsplash10-0ab9-9100000000-3beaaa78863713aabb4c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,5,8-Tetramethyldecane 10V, Negative-QTOFsplash10-0002-0900000000-c04b647f61047160f5302017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,5,8-Tetramethyldecane 20V, Negative-QTOFsplash10-0002-0900000000-ca92977a1751cef3e6b82017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,5,8-Tetramethyldecane 40V, Negative-QTOFsplash10-02w9-4900000000-e9c9fbc9466f73ab84702017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,5,8-Tetramethyldecane 10V, Positive-QTOFsplash10-01w0-9300000000-1e0c947d579f274d321e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,5,8-Tetramethyldecane 20V, Positive-QTOFsplash10-0avr-9100000000-28586c745eea5b2c62b32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,5,8-Tetramethyldecane 40V, Positive-QTOFsplash10-0a4i-9000000000-2c2906801cf904b8fbd52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,5,8-Tetramethyldecane 10V, Negative-QTOFsplash10-0002-0900000000-918de0f624032951fb6e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,5,8-Tetramethyldecane 20V, Negative-QTOFsplash10-0002-0900000000-4c93feeb10762704f0432021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,5,8-Tetramethyldecane 40V, Negative-QTOFsplash10-002b-1900000000-c9c7f7219fcd316588f02021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
    • Zerihun T. Dame, ...
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound545611
PDB IDNot Available
ChEBI ID84227
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 ReferencesNot Available