Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 00:06:07 UTC |
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Update Date | 2021-09-26 22:56:33 UTC |
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HMDB ID | HMDB0247086 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 6-Methoxy-2-naphthaldehyde |
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Description | 6-Methoxy-2-naphthaldehyde, also known as monal-62, belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. 6-Methoxy-2-naphthaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-methoxy-2-naphthaldehyde is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-Methoxy-2-naphthaldehyde is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | COC1=CC=C2C=C(C=O)C=CC2=C1 InChI=1S/C12H10O2/c1-14-12-5-4-10-6-9(8-13)2-3-11(10)7-12/h2-8H,1H3 |
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Synonyms | Value | Source |
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MONAL-62 | MeSH | 6-Methoxy-2-naphthalaldehyde | MeSH | 6-Methoxy-2-naphthalenecarboxaldehyde | MeSH | 6-Methoxy-2-naphthaldehyde | MeSH | 6m-2N-Aldehyde | MeSH |
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Chemical Formula | C12H10O2 |
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Average Molecular Weight | 186.21 |
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Monoisotopic Molecular Weight | 186.068079562 |
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IUPAC Name | 6-methoxynaphthalene-2-carbaldehyde |
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Traditional Name | 6-methoxynaphthalene-2-carbaldehyde |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C2C=C(C=O)C=CC2=C1 |
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InChI Identifier | InChI=1S/C12H10O2/c1-14-12-5-4-10-6-9(8-13)2-3-11(10)7-12/h2-8H,1H3 |
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InChI Key | VZBLASFLFFMMCM-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
- Anisole
- Aryl-aldehyde
- Alkyl aryl ether
- Ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aldehyde
- 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 - 6-Methoxy-2-naphthaldehyde GC-MS (Non-derivatized) - 70eV, Positive | splash10-0abi-0900000000-eb1afa3a358b6024affd | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6-Methoxy-2-naphthaldehyde 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 - 6-Methoxy-2-naphthaldehyde 10V, Positive-QTOF | splash10-000i-0900000000-77ae82c824a8b12e925a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Methoxy-2-naphthaldehyde 20V, Positive-QTOF | splash10-000i-0900000000-456ba6e4a126d00ce52e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Methoxy-2-naphthaldehyde 40V, Positive-QTOF | splash10-05gi-0900000000-b5848ec40dcb1578875b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Methoxy-2-naphthaldehyde 10V, Negative-QTOF | splash10-000i-0900000000-88605fd63d2fdbb80f10 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Methoxy-2-naphthaldehyde 20V, Negative-QTOF | splash10-000i-0900000000-715374ee34620accab06 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Methoxy-2-naphthaldehyde 40V, Negative-QTOF | splash10-014i-0900000000-c237a59ed717e6d023be | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Methoxy-2-naphthaldehyde 10V, Positive-QTOF | splash10-000i-0900000000-b653cfa4b86165db9f9e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Methoxy-2-naphthaldehyde 20V, Positive-QTOF | splash10-000i-0900000000-0da2dc67e2e637afed8c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Methoxy-2-naphthaldehyde 40V, Positive-QTOF | splash10-0pyi-0900000000-53d21ae04a7cb374f70a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Methoxy-2-naphthaldehyde 10V, Negative-QTOF | splash10-000i-0900000000-d6f6b3e342723bee9d56 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Methoxy-2-naphthaldehyde 20V, Negative-QTOF | splash10-0a4i-0900000000-b608f16769154b7885f3 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Methoxy-2-naphthaldehyde 40V, Negative-QTOF | splash10-014i-0900000000-71b95c3d3d8ce60e9ee4 | 2021-10-12 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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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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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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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 | 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 | 76991 |
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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 | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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