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 18:01:05 UTC |
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Update Date | 2023-02-21 17:23:15 UTC |
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HMDB ID | HMDB0033303 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Anofinic acid |
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Description | Anofinic acid, also known as anofinate, belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. Anofinic acid has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make anofinic acid a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Anofinic acid. |
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Structure | CC1(C)OC2=CC=C(C=C2C=C1)C(O)=O InChI=1S/C12H12O3/c1-12(2)6-5-8-7-9(11(13)14)3-4-10(8)15-12/h3-7H,1-2H3,(H,13,14) |
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Synonyms | Value | Source |
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Anofinate | Generator | 1-Hydroxy-3',3'-dimethylchromene | HMDB | 2,2-Dimethyl-6-chromenecarboxylic acid | HMDB | 2,2-Dimethyl-2H-chromene-6-carboxylate | Generator | 2,2-Dimethyl-2H-1-benzopyran-6-carboxylic acid | PhytoBank | 2,2-Dimethyl-(2H)-1-chromene-6-carboxylic acid | PhytoBank | 2,2-Dimethylchromene-6-carboxylic acid | PhytoBank | 1-Hydroxy-3’,3’-dimethylchromene | PhytoBank |
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Chemical Formula | C12H12O3 |
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Average Molecular Weight | 204.2219 |
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Monoisotopic Molecular Weight | 204.07864425 |
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IUPAC Name | 2,2-dimethyl-2H-chromene-6-carboxylic acid |
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Traditional Name | 2,2-dimethylchromene-6-carboxylic acid |
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CAS Registry Number | 34818-56-9 |
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SMILES | CC1(C)OC2=CC=C(C=C2C=C1)C(O)=O |
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InChI Identifier | InChI=1S/C12H12O3/c1-12(2)6-5-8-7-9(11(13)14)3-4-10(8)15-12/h3-7H,1-2H3,(H,13,14) |
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InChI Key | AXICIBPYBONRSP-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzopyrans |
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Sub Class | 1-benzopyrans |
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Direct Parent | 2,2-dimethyl-1-benzopyrans |
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Alternative Parents | |
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Substituents | - 2,2-dimethyl-1-benzopyran
- Alkyl aryl ether
- Benzenoid
- Oxacycle
- Monocarboxylic acid or derivatives
- Ether
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen 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 | 160 °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 - Anofinic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-000i-0910000000-2fd6ca0a975066078f62 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Anofinic acid GC-MS (1 TMS) - 70eV, Positive | splash10-024r-9750000000-412f70df1fe99ef6347f | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Anofinic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Anofinic acid 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 - Anofinic acid 10V, Positive-QTOF | splash10-0a4i-0090000000-7dc72695b37646477da4 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anofinic acid 20V, Positive-QTOF | splash10-0a4i-1690000000-8a11769c4240ccab2700 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anofinic acid 40V, Positive-QTOF | splash10-0fr2-2900000000-43388bdb4cfd5374cb71 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anofinic acid 10V, Negative-QTOF | splash10-0udi-0390000000-642c6f6bb3f2847986b1 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anofinic acid 20V, Negative-QTOF | splash10-0pb9-0950000000-740953ce6b8aae5ea5b5 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anofinic acid 40V, Negative-QTOF | splash10-001c-0900000000-dc715d345a9f729ff7ff | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anofinic acid 10V, Negative-QTOF | splash10-0udi-0290000000-fd22e01ca2a79a6885c7 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anofinic acid 20V, Negative-QTOF | splash10-0pb9-0970000000-7bf06eb5c7dcd01a03d9 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anofinic acid 40V, Negative-QTOF | splash10-014l-0900000000-b92d52ec107c8c3304b9 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anofinic acid 10V, Positive-QTOF | splash10-052r-0980000000-8543268c25c80bbf2f5f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anofinic acid 20V, Positive-QTOF | splash10-052r-1930000000-0835d36b6e65ee0b26b0 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anofinic acid 40V, Positive-QTOF | splash10-0007-6900000000-697581cadfc7406b0a9e | 2021-09-24 | 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 | FDB011327 |
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KNApSAcK ID | C00029692 |
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Chemspider ID | 4477586 |
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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 | 5319235 |
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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 | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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