Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-02-26 19:00:58 UTC
Update Date2022-03-07 03:17:35 UTC
HMDB IDHMDB0059733
Secondary Accession Numbers
  • HMDB59733
Metabolite Identification
Common Name1,4,5-Trimethyl-naphtalene
Description1,4,5-Trimethyl-naphtalene belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. 1,4,5-Trimethyl-naphtalene is possibly neutral. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
Structure
Data?1563865967
Synonyms
ValueSource
145-TrimethylnaphthaleneHMDB
Chemical FormulaC13H14
Average Molecular Weight170.2503
Monoisotopic Molecular Weight170.109550448
IUPAC Name1,4,5-trimethylnaphthalene
Traditional Name1,4,5-trimethylnaphthalene
CAS Registry NumberNot Available
SMILES
CC1=CC=CC2=C(C)C=CC(C)=C12
InChI Identifier
InChI=1S/C13H14/c1-9-7-8-11(3)13-10(2)5-4-6-12(9)13/h4-8H,1-3H3
InChI KeyFSAWRQYDMHSDRN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNot Available
Direct ParentNaphthalenes
Alternative Parents
Substituents
  • Naphthalene
  • Aromatic hydrocarbon
  • Polycyclic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot 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 Solubility0.0011 g/LALOGPS
logP4.78ALOGPS
logP4.5ChemAxon
logS-5.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity57.63 m³·mol⁻¹ChemAxon
Polarizability20.71 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+138.63231661259
DarkChem[M-H]-136.6531661259
DeepCCS[M-2H]-175.32530932474
DeepCCS[M+Na]+150.86330932474
AllCCS[M+H]+130.632859911
AllCCS[M+H-H2O]+126.032859911
AllCCS[M+NH4]+134.932859911
AllCCS[M+Na]+136.132859911
AllCCS[M-H]-136.232859911
AllCCS[M+Na-2H]-136.432859911
AllCCS[M+HCOO]-136.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,4,5-Trimethyl-naphtaleneCC1=CC=CC2=C(C)C=CC(C)=C122193.2Standard polar33892256
1,4,5-Trimethyl-naphtaleneCC1=CC=CC2=C(C)C=CC(C)=C121541.6Standard non polar33892256
1,4,5-Trimethyl-naphtaleneCC1=CC=CC2=C(C)C=CC(C)=C121587.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,4,5-Trimethyl-naphtalene GC-MS (Non-derivatized) - 70eV, Positivesplash10-05fu-0900000000-79cbca2cde232bf4a83f2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,4,5-Trimethyl-naphtalene 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 - 1,4,5-Trimethyl-naphtalene 10V, Negative-QTOFsplash10-014i-0900000000-cf8e934b052b230c1ca82017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4,5-Trimethyl-naphtalene 20V, Negative-QTOFsplash10-014i-0900000000-00ad2ba10a46279782602017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4,5-Trimethyl-naphtalene 40V, Negative-QTOFsplash10-014i-0900000000-2dd8d00b8731c069fdb42017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4,5-Trimethyl-naphtalene 10V, Negative-QTOFsplash10-014i-0900000000-00359992de7a4c09d9af2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4,5-Trimethyl-naphtalene 20V, Negative-QTOFsplash10-014i-0900000000-00359992de7a4c09d9af2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4,5-Trimethyl-naphtalene 40V, Negative-QTOFsplash10-014i-0900000000-c23f1937a6fec5e5c67b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4,5-Trimethyl-naphtalene 10V, Positive-QTOFsplash10-00di-0900000000-abf3dccdb40fe714ba2e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4,5-Trimethyl-naphtalene 20V, Positive-QTOFsplash10-00di-0900000000-d11246abb99609661e5a2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4,5-Trimethyl-naphtalene 40V, Positive-QTOFsplash10-0a4l-1900000000-de729edd08269cbf3e852017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4,5-Trimethyl-naphtalene 10V, Positive-QTOFsplash10-00di-0900000000-55cfdaa9b3d5faef96e42021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4,5-Trimethyl-naphtalene 20V, Positive-QTOFsplash10-00di-0900000000-0704ada517797d22708c2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4,5-Trimethyl-naphtalene 40V, Positive-QTOFsplash10-016r-1900000000-08b436a9c3a745e3b61e2021-09-21Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)FemaleBreast cancer details
Associated Disorders and Diseases
Disease References
Perillyl alcohol administration for cancer treatment
  1. Silva CL, Passos M, Camara JS: Solid phase microextraction, mass spectrometry and metabolomic approaches for detection of potential urinary cancer biomarkers--a powerful strategy for breast cancer diagnosis. Talanta. 2012 Jan 30;89:360-8. doi: 10.1016/j.talanta.2011.12.041. Epub 2011 Dec 22. [PubMed:22284503 ]
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 Compound16478
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 ReferencesNot Available