Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:51:26 UTC |
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Update Date | 2023-02-21 17:22:36 UTC |
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HMDB ID | HMDB0032727 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4-Methoxy-1-naphthol |
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Description | 4-Methoxy-1-naphthol belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position. 4-Methoxy-1-naphthol has been detected, but not quantified in, several different foods, such as beverages, black tea, herbs and spices, herbal tea, and teas (Camellia sinensis). This could make 4-methoxy-1-naphthol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-Methoxy-1-naphthol. |
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Structure | InChI=1S/C11H10O2/c1-13-11-7-6-10(12)8-4-2-3-5-9(8)11/h2-7,12H,1H3 |
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Synonyms | Value | Source |
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1-Hydroxy-4-methoxynaphthalene | HMDB | 4-Methoxy-1-naphthalenol | HMDB | 4-Methoxy-1-naphthol | MeSH | Walrycin a | MeSH |
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Chemical Formula | C11H10O2 |
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Average Molecular Weight | 174.1959 |
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Monoisotopic Molecular Weight | 174.068079564 |
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IUPAC Name | 4-methoxynaphthalen-1-ol |
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Traditional Name | 4-methoxynaphthalen-1-ol |
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CAS Registry Number | 84-85-5 |
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SMILES | COC1=CC=C(O)C2=CC=CC=C12 |
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InChI Identifier | InChI=1S/C11H10O2/c1-13-11-7-6-10(12)8-4-2-3-5-9(8)11/h2-7,12H,1H3 |
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InChI Key | BOTGCZBEERTTDQ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position. |
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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 | Naphthols and derivatives |
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Direct Parent | Naphthols and derivatives |
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Alternative Parents | |
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Substituents | - 1-naphthol
- Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- 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 | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 124 - 126 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 962.8 mg/L @ 25 °C (est) | The Good Scents Company Information System | 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 IndicesUnderivatizedDerivatized |
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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 - 4-Methoxy-1-naphthol GC-MS (Non-derivatized) - 70eV, Positive | splash10-05gj-0900000000-178b27dbddb6e5dd8129 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Methoxy-1-naphthol GC-MS (1 TMS) - 70eV, Positive | splash10-00ea-8690000000-73dbe3159027945c60b2 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Methoxy-1-naphthol 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 - 4-Methoxy-1-naphthol 10V, Positive-QTOF | splash10-004i-0900000000-8e8804799e948cea1c89 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxy-1-naphthol 20V, Positive-QTOF | splash10-004i-0900000000-5813807f93e64c20eae9 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxy-1-naphthol 40V, Positive-QTOF | splash10-0006-1900000000-9642fe3c3aca61062c38 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxy-1-naphthol 10V, Negative-QTOF | splash10-00di-0900000000-f6059594b0bbc31efd64 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxy-1-naphthol 20V, Negative-QTOF | splash10-00di-0900000000-d251b5279f1a96bad027 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxy-1-naphthol 40V, Negative-QTOF | splash10-0a4i-0900000000-7c8693f5a0be6f1af784 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxy-1-naphthol 10V, Positive-QTOF | splash10-004i-0900000000-105c765dae0f39803f2c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxy-1-naphthol 20V, Positive-QTOF | splash10-004i-0900000000-105c765dae0f39803f2c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxy-1-naphthol 40V, Positive-QTOF | splash10-004i-9700000000-36a813f846b0813551cb | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxy-1-naphthol 10V, Negative-QTOF | splash10-00di-0900000000-9ecebaf6708c76939328 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxy-1-naphthol 20V, Negative-QTOF | splash10-00di-0900000000-e006a7504db8a2eeaa43 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxy-1-naphthol 40V, Negative-QTOF | splash10-0a6r-3900000000-f45797b4c6504e5f4cbe | 2021-09-25 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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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 | FDB010688 |
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KNApSAcK ID | C00058219 |
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Chemspider ID | 59913 |
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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 | 66542 |
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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 | rw1204261 |
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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 | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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