Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 02:22:50 UTC |
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Update Date | 2022-03-07 02:56:44 UTC |
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HMDB ID | HMDB0040795 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 7'-O-Methylmarmin |
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Description | 7'-O-Methylmarmin belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). 7'-O-Methylmarmin has been detected, but not quantified in, citrus. This could make 7'-O-methylmarmin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 7'-O-Methylmarmin. |
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Structure | COC(C)(C)C(O)CC\C(C)=C\COC1=CC=C2C=CC(=O)OC2=C1 InChI=1S/C20H26O5/c1-14(5-9-18(21)20(2,3)23-4)11-12-24-16-8-6-15-7-10-19(22)25-17(15)13-16/h6-8,10-11,13,18,21H,5,9,12H2,1-4H3/b14-11+ |
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Synonyms | Not Available |
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Chemical Formula | C20H26O5 |
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Average Molecular Weight | 346.4174 |
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Monoisotopic Molecular Weight | 346.178023942 |
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IUPAC Name | 7-{[(2E)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-en-1-yl]oxy}-2H-chromen-2-one |
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Traditional Name | 7-{[(2E)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-en-1-yl]oxy}chromen-2-one |
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CAS Registry Number | 144424-82-8 |
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SMILES | COC(C)(C)C(O)CC\C(C)=C\COC1=CC=C2C=CC(=O)OC2=C1 |
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InChI Identifier | InChI=1S/C20H26O5/c1-14(5-9-18(21)20(2,3)23-4)11-12-24-16-8-6-15-7-10-19(22)25-17(15)13-16/h6-8,10-11,13,18,21H,5,9,12H2,1-4H3/b14-11+ |
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InChI Key | HODOWBFKRLQCBH-SDNWHVSQSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Coumarins and derivatives |
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Sub Class | Not Available |
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Direct Parent | Coumarins and derivatives |
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Alternative Parents | |
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Substituents | - Coumarin
- Benzopyran
- 1-benzopyran
- Fatty alcohol
- Alkyl aryl ether
- Pyranone
- Pyran
- Fatty acyl
- Benzenoid
- Heteroaromatic compound
- Secondary alcohol
- Lactone
- Oxacycle
- Ether
- Dialkyl ether
- Organoheterocyclic compound
- Alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 | 65 °C | 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 | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized | Show more...
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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 - 7'-O-Methylmarmin GC-MS (Non-derivatized) - 70eV, Positive | splash10-00dl-9224000000-c53c935e94b04a28b9f8 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7'-O-Methylmarmin GC-MS (1 TMS) - 70eV, Positive | splash10-00g3-9224200000-1591d45ffa4998f59ff5 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7'-O-Methylmarmin 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 - 7'-O-Methylmarmin 10V, Positive-QTOF | splash10-0002-1419000000-9157ee91b3b463cd2b58 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7'-O-Methylmarmin 20V, Positive-QTOF | splash10-01tl-5934000000-2000340b7f37172dfbc0 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7'-O-Methylmarmin 40V, Positive-QTOF | splash10-00di-9200000000-e0388847b72b88dde527 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7'-O-Methylmarmin 10V, Negative-QTOF | splash10-0002-0319000000-228aa421ca41298292b6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7'-O-Methylmarmin 20V, Negative-QTOF | splash10-03di-0903000000-8202e08c2148d12bc2dd | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7'-O-Methylmarmin 40V, Negative-QTOF | splash10-02t9-1900000000-755418dc09d21de46ca3 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7'-O-Methylmarmin 10V, Negative-QTOF | splash10-0002-0139000000-f98d273824cf263b085b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7'-O-Methylmarmin 20V, Negative-QTOF | splash10-03ka-8961000000-53908314043bf0fd9cba | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7'-O-Methylmarmin 40V, Negative-QTOF | splash10-03di-2900000000-be28104e8e520cca6131 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7'-O-Methylmarmin 10V, Positive-QTOF | splash10-0002-0296000000-87c1491f2a5f83223f18 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7'-O-Methylmarmin 20V, Positive-QTOF | splash10-0002-2491000000-12fb175e7e04617dfd2a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7'-O-Methylmarmin 40V, Positive-QTOF | splash10-03dj-8961000000-569dfa22017a6fd939fe | 2021-09-24 | Wishart Lab | View Spectrum |
| Show more...
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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 | FDB020611 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 35015029 |
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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 | 131752939 |
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PDB ID | Not Available |
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ChEBI ID | 175409 |
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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 | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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