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 17:43:04 UTC |
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Update Date | 2022-03-07 02:52:58 UTC |
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HMDB ID | HMDB0031428 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Farnisin |
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Description | Farnisin belongs to the class of organic compounds known as 4'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C4' atom of the flavonoid backbone. Thus, farnisin is considered to be a flavonoid. Based on a literature review very few articles have been published on Farnisin. |
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Structure | COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C=C2 InChI=1S/C16H12O5/c1-20-14-5-2-9(6-13(14)19)15-8-12(18)11-4-3-10(17)7-16(11)21-15/h2-8,17,19H,1H3 |
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Synonyms | Value | Source |
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3',7-Dihydroxy-4'-methoxyflavone | HMDB | 7-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one | HMDB |
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Chemical Formula | C16H12O5 |
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Average Molecular Weight | 284.2635 |
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Monoisotopic Molecular Weight | 284.068473494 |
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IUPAC Name | 7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one |
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Traditional Name | farnisin |
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CAS Registry Number | 54867-60-6 |
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SMILES | COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C=C2 |
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InChI Identifier | InChI=1S/C16H12O5/c1-20-14-5-2-9(6-13(14)19)15-8-12(18)11-4-3-10(17)7-16(11)21-15/h2-8,17,19H,1H3 |
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InChI Key | QAGGICSUEVNSGH-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 4'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C4' atom of the flavonoid backbone. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Flavonoids |
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Sub Class | O-methylated flavonoids |
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Direct Parent | 4'-O-methylated flavonoids |
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Alternative Parents | |
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Substituents | - 4p-methoxyflavonoid-skeleton
- 3'-hydroxyflavonoid
- 7-hydroxyflavonoid
- Flavone
- Hydroxyflavonoid
- Chromone
- Benzopyran
- Methoxyphenol
- 1-benzopyran
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Pyranone
- Monocyclic benzene moiety
- Benzenoid
- Pyran
- Heteroaromatic compound
- Organoheterocyclic compound
- Oxacycle
- Ether
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen compound
- Organic oxide
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 264 - 265 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 542.1 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 | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Farnisin,1TMS,isomer #1 | COC1=CC=C(C2=CC(=O)C3=CC=C(O)C=C3O2)C=C1O[Si](C)(C)C | 3114.2 | Semi standard non polar | 33892256 | Farnisin,1TMS,isomer #2 | COC1=CC=C(C2=CC(=O)C3=CC=C(O[Si](C)(C)C)C=C3O2)C=C1O | 3184.5 | Semi standard non polar | 33892256 | Farnisin,2TMS,isomer #1 | COC1=CC=C(C2=CC(=O)C3=CC=C(O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C | 3116.0 | Semi standard non polar | 33892256 | Farnisin,1TBDMS,isomer #1 | COC1=CC=C(C2=CC(=O)C3=CC=C(O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C | 3343.6 | Semi standard non polar | 33892256 | Farnisin,1TBDMS,isomer #2 | COC1=CC=C(C2=CC(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O | 3397.6 | Semi standard non polar | 33892256 | Farnisin,2TBDMS,isomer #1 | COC1=CC=C(C2=CC(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C | 3639.3 | Semi standard non polar | 33892256 |
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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 - Farnisin GC-MS (Non-derivatized) - 70eV, Positive | splash10-067i-0490000000-3210eaca1a8a52cb736a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Farnisin GC-MS (2 TMS) - 70eV, Positive | splash10-08ml-3429700000-3e2f6d9decfbf79b8976 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Farnisin 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 - Farnisin 10V, Positive-QTOF | splash10-000i-0090000000-aee55d6250fe8366dde4 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Farnisin 20V, Positive-QTOF | splash10-000i-0190000000-cec4d7c1ec89eafffd5f | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Farnisin 40V, Positive-QTOF | splash10-01w0-5950000000-ac3d6ec1132c10d7e14b | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Farnisin 10V, Negative-QTOF | splash10-001i-0090000000-f847deeaa5ab44da9ea6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Farnisin 20V, Negative-QTOF | splash10-001i-0090000000-fde9c7cc9fa1a38da07c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Farnisin 40V, Negative-QTOF | splash10-00kr-1590000000-3ad23096bc522b7ceb93 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Farnisin 10V, Positive-QTOF | splash10-000i-0090000000-a8b9e5ba8bfe303a9418 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Farnisin 20V, Positive-QTOF | splash10-000i-0090000000-fc15b98c0acb8f4ba8e0 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Farnisin 40V, Positive-QTOF | splash10-0006-0190000000-09b7f6bdd5798ddbc54a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Farnisin 10V, Negative-QTOF | splash10-001i-0090000000-aaff95cd19cd93fcb8d8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Farnisin 20V, Negative-QTOF | splash10-014i-0090000000-139efeaa86e0903bbcb3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Farnisin 40V, Negative-QTOF | splash10-001r-0290000000-af1e40bdce25c5455cea | 2021-09-22 | Wishart 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 | FDB003506 |
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KNApSAcK ID | C00013297 |
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Chemspider ID | 4527102 |
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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 | 5378220 |
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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 | rw1826351 |
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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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