Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2013-02-26 19:00:58 UTC |
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Update Date | 2022-03-07 03:17:35 UTC |
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HMDB ID | HMDB0059733 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1,4,5-Trimethyl-naphtalene |
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Description | 1,4,5-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. |
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Structure | CC1=CC=CC2=C(C)C=CC(C)=C12 InChI=1S/C13H14/c1-9-7-8-11(3)13-10(2)5-4-6-12(9)13/h4-8H,1-3H3 |
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Synonyms | Value | Source |
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145-Trimethylnaphthalene | HMDB |
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Chemical Formula | C13H14 |
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Average Molecular Weight | 170.2503 |
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Monoisotopic Molecular Weight | 170.109550448 |
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IUPAC Name | 1,4,5-trimethylnaphthalene |
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Traditional Name | 1,4,5-trimethylnaphthalene |
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CAS Registry Number | Not Available |
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SMILES | CC1=CC=CC2=C(C)C=CC(C)=C12 |
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InChI Identifier | InChI=1S/C13H14/c1-9-7-8-11(3)13-10(2)5-4-6-12(9)13/h4-8H,1-3H3 |
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InChI Key | FSAWRQYDMHSDRN-UHFFFAOYSA-N |
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Chemical Taxonomy |
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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. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Naphthalenes |
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Sub Class | Not Available |
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Direct Parent | Naphthalenes |
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Alternative Parents | |
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Substituents | - Naphthalene
- Aromatic hydrocarbon
- Polycyclic hydrocarbon
- Unsaturated hydrocarbon
- Hydrocarbon
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 1,4,5-Trimethyl-naphtalene GC-MS (Non-derivatized) - 70eV, Positive | splash10-05fu-0900000000-79cbca2cde232bf4a83f | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,4,5-Trimethyl-naphtalene GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,4,5-Trimethyl-naphtalene 10V, Negative-QTOF | splash10-014i-0900000000-cf8e934b052b230c1ca8 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,4,5-Trimethyl-naphtalene 20V, Negative-QTOF | splash10-014i-0900000000-00ad2ba10a4627978260 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,4,5-Trimethyl-naphtalene 40V, Negative-QTOF | splash10-014i-0900000000-2dd8d00b8731c069fdb4 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,4,5-Trimethyl-naphtalene 10V, Negative-QTOF | splash10-014i-0900000000-00359992de7a4c09d9af | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,4,5-Trimethyl-naphtalene 20V, Negative-QTOF | splash10-014i-0900000000-00359992de7a4c09d9af | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,4,5-Trimethyl-naphtalene 40V, Negative-QTOF | splash10-014i-0900000000-c23f1937a6fec5e5c67b | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,4,5-Trimethyl-naphtalene 10V, Positive-QTOF | splash10-00di-0900000000-abf3dccdb40fe714ba2e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,4,5-Trimethyl-naphtalene 20V, Positive-QTOF | splash10-00di-0900000000-d11246abb99609661e5a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,4,5-Trimethyl-naphtalene 40V, Positive-QTOF | splash10-0a4l-1900000000-de729edd08269cbf3e85 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,4,5-Trimethyl-naphtalene 10V, Positive-QTOF | splash10-00di-0900000000-55cfdaa9b3d5faef96e4 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,4,5-Trimethyl-naphtalene 20V, Positive-QTOF | splash10-00di-0900000000-0704ada517797d22708c | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,4,5-Trimethyl-naphtalene 40V, Positive-QTOF | splash10-016r-1900000000-08b436a9c3a745e3b61e | 2021-09-21 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | - Membrane (predicted from logP)
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Urine | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Normal | | details |
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Abnormal Concentrations |
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Urine | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Female | Breast cancer | | details |
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Associated Disorders and Diseases |
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Disease References | Perillyl alcohol administration for cancer treatment |
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- 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 ]
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | Not Available |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 16478 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | Not Available |
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