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 18:42:16 UTC |
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Update Date | 2023-02-21 17:23:46 UTC |
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HMDB ID | HMDB0033930 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Angelicin |
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Description | Angelicin, also known as isopsoralen, belongs to the class of organic compounds known as angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin. Angelicin is found, on average, in the highest concentration within parsnips (Pastinaca sativa). Angelicin has also been detected, but not quantified in, several different foods, such as figs (Ficus carica), green vegetables, wild celeries (Apium graveolens), corianders (Coriandrum sativum), and herbs and spices. This could make angelicin a potential biomarker for the consumption of these foods. Angelicin is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Angelicin. |
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Structure | [H]C1=C([H])C2=C(O1)C([H])=C([H])C1=C2OC(=O)C([H])=C1[H] InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H |
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Synonyms | Value | Source |
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Isopsoralen | ChEBI | 2H-furo[2,3-H]-1-Benzopyran-2-one | HMDB | 2H-furo[2,3-H]Chromen-2-one | HMDB | 3-(4-Hydroxy-5-benzofuranyl)-2-propenoic acid gamma-lactone | HMDB | 4-Hydroxy-5-benzofuranacrylic acid gamma-lactone | HMDB | Angecin | HMDB | Angelecin | HMDB | Bakuchicin | HMDB | furo[2,3-H]Coumarin | HMDB | furo[5',4':7,8]Coumarin | HMDB | Isopsoralin | HMDB |
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Chemical Formula | C11H6O3 |
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Average Molecular Weight | 186.166 |
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Monoisotopic Molecular Weight | 186.031694053 |
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IUPAC Name | 2H-furo[2,3-h]chromen-2-one |
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Traditional Name | angelicin |
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CAS Registry Number | 523-50-2 |
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SMILES | [H]C1=C([H])C2=C(O1)C([H])=C([H])C1=C2OC(=O)C([H])=C1[H] |
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InChI Identifier | InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H |
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InChI Key | XDROKJSWHURZGO-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin. |
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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 | Furanocoumarins |
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Direct Parent | Angular furanocoumarins |
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Alternative Parents | |
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Substituents | - Angular furanocoumarin
- Benzopyran
- 1-benzopyran
- Benzofuran
- Pyranone
- Pyran
- Benzenoid
- Furan
- Heteroaromatic compound
- Lactone
- Oxacycle
- Organoheterocyclic compound
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- 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 | |
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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 | |
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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 IndicesUnderivatized | 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 - Angelicin GC-MS (Non-derivatized) - 70eV, Positive | splash10-052o-1900000000-e433073a06547646bc69 | 2017-07-27 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Angelicin GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-000i-2900000000-b75bda2977a6c5f4a825 | 2014-09-20 | Not Available | 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 - Angelicin 10V, Positive-QTOF | splash10-000i-0900000000-aa1adff2459dc4ba52de | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Angelicin 20V, Positive-QTOF | splash10-000i-0900000000-e3913fd1e50c49b503cc | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Angelicin 40V, Positive-QTOF | splash10-00kb-0900000000-1a7322ca712708e85891 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Angelicin 10V, Negative-QTOF | splash10-000i-0900000000-0fb3e93d63c26fc514f3 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Angelicin 20V, Negative-QTOF | splash10-000i-0900000000-9305ce66dc73cd6363e7 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Angelicin 40V, Negative-QTOF | splash10-00ko-1900000000-d860e98711eaf835ef5d | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Angelicin 10V, Positive-QTOF | splash10-000i-0900000000-f3f07adc83a68e9e76ff | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Angelicin 20V, Positive-QTOF | splash10-0a4r-0900000000-5d2c49a45303742805c0 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Angelicin 40V, Positive-QTOF | splash10-0a59-0900000000-a5ec76b52b95bb267d30 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Angelicin 10V, Negative-QTOF | splash10-000i-0900000000-89e4df10d3690e5a6d15 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Angelicin 20V, Negative-QTOF | splash10-000i-0900000000-89e4df10d3690e5a6d15 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Angelicin 40V, Negative-QTOF | splash10-0a4r-0900000000-97a40f647a23cfa5279b | 2021-09-23 | 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+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 | 721 |
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FooDB ID | FDB012132 |
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KNApSAcK ID | C00002450 |
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Chemspider ID | 10208 |
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KEGG Compound ID | C09060 |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Angelicin |
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METLIN ID | Not Available |
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PubChem Compound | 10658 |
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PDB ID | Not Available |
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ChEBI ID | 28928 |
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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 | rw1010821 |
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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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