Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:39:43 UTC
Update Date2022-03-07 02:53:53 UTC
HMDB IDHMDB0033888
Secondary Accession Numbers
  • HMDB33888
Metabolite Identification
Common Name3-Methyltricosane
Description3-Methyltricosane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Thus, 3-methyltricosane is considered to be a hydrocarbon. 3-Methyltricosane has been detected, but not quantified in, alcoholic beverages and citrus. This could make 3-methyltricosane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Methyltricosane.
Structure
Data?1563862476
Synonyms
ValueSource
3-Methyl-N-tricosaneHMDB
Chemical FormulaC24H50
Average Molecular Weight338.6538
Monoisotopic Molecular Weight338.3912516
IUPAC Name3-methyltricosane
Traditional Name3-methyltricosane
CAS Registry Number13410-45-2
SMILES
CCCCCCCCCCCCCCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C24H50/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(3)5-2/h24H,4-23H2,1-3H3
InChI KeyWCAGWYVPTZQWEN-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
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point411.84 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility1.1e-07 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP12.779 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility4.3e-06 g/LALOGPS
logP10.48ALOGPS
logP10.98ChemAxon
logS-7.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity112.17 m³·mol⁻¹ChemAxon
Polarizability50.11 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]+191.77731661259
DarkChem[M-H]-194.86431661259
DeepCCS[M+H]+191.61330932474
DeepCCS[M-H]-189.06230932474
DeepCCS[M-2H]-223.46430932474
DeepCCS[M+Na]+199.58430932474
AllCCS[M+H]+208.832859911
AllCCS[M+H-H2O]+206.432859911
AllCCS[M+NH4]+211.032859911
AllCCS[M+Na]+211.732859911
AllCCS[M-H]-196.532859911
AllCCS[M+Na-2H]-199.032859911
AllCCS[M+HCOO]-201.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-MethyltricosaneCCCCCCCCCCCCCCCCCCCCC(C)CC2370.2Standard polar33892256
3-MethyltricosaneCCCCCCCCCCCCCCCCCCCCC(C)CC2370.5Standard non polar33892256
3-MethyltricosaneCCCCCCCCCCCCCCCCCCCCC(C)CC2378.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methyltricosane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4j-4951000000-92b3c36d56046d1ab5832017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methyltricosane 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 - 3-Methyltricosane 10V, Positive-QTOFsplash10-000i-1119000000-e8a6fc92cbc00479f5b12015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyltricosane 20V, Positive-QTOFsplash10-00kr-6893000000-d9dc26975828e559c7162015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyltricosane 40V, Positive-QTOFsplash10-0abc-9260000000-2b90e8b9c03d00928bde2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyltricosane 10V, Negative-QTOFsplash10-000i-0009000000-a704b0e19ad316cfee252015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyltricosane 20V, Negative-QTOFsplash10-000i-0009000000-f65e142b540bd3ca32092015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyltricosane 40V, Negative-QTOFsplash10-00xr-3983000000-27eca548558faf84fead2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyltricosane 10V, Negative-QTOFsplash10-000i-0009000000-3c89281671188e3a6f6f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyltricosane 20V, Negative-QTOFsplash10-000i-0009000000-3c89281671188e3a6f6f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyltricosane 40V, Negative-QTOFsplash10-000i-3269000000-64c10216e95b0bc4aee32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyltricosane 10V, Positive-QTOFsplash10-000i-2009000000-91a2c1553f3eaf3dce8a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyltricosane 20V, Positive-QTOFsplash10-052r-9013000000-be2b539fe7651cd186fe2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyltricosane 40V, Positive-QTOFsplash10-0a4l-9000000000-d9298154173dca4926a82021-09-24Wishart 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 IDFDB012081
KNApSAcK IDC00057029
Chemspider ID460663
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound528561
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1122001
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.. .