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 17:44:42 UTC |
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Update Date | 2023-02-21 17:21:09 UTC |
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HMDB ID | HMDB0031661 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-Isovalidene-3alpha,4-dihydrophthalide |
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Description | 3-Isovalidene-3alpha,4-dihydrophthalide belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety. 3-Isovalidene-3alpha,4-dihydrophthalide has been detected, but not quantified in, a few different foods, such as celery stalks (Apium graveolens var. dulce), green vegetables, and wild celeries (Apium graveolens). This could make 3-isovalidene-3alpha,4-dihydrophthalide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Isovalidene-3alpha,4-dihydrophthalide. |
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Structure | CC(C)C\C=C1/OC(=O)C2=CC=CCC12 InChI=1S/C13H16O2/c1-9(2)7-8-12-10-5-3-4-6-11(10)13(14)15-12/h3-4,6,8-10H,5,7H2,1-2H3/b12-8- |
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Synonyms | Value | Source |
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3-Isovalidene-3a,4-dihydrophthalide | Generator | 3-Isovalidene-3α,4-dihydrophthalide | Generator |
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Chemical Formula | C13H16O2 |
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Average Molecular Weight | 204.2649 |
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Monoisotopic Molecular Weight | 204.115029756 |
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IUPAC Name | (3Z)-3-(3-methylbutylidene)-1,3,3a,4-tetrahydro-2-benzofuran-1-one |
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Traditional Name | (3Z)-3-(3-methylbutylidene)-3a,4-dihydro-2-benzofuran-1-one |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C\C=C1/OC(=O)C2=CC=CCC12 |
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InChI Identifier | InChI=1S/C13H16O2/c1-9(2)7-8-12-10-5-3-4-6-11(10)13(14)15-12/h3-4,6,8-10H,5,7H2,1-2H3/b12-8- |
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InChI Key | XUAVGKDSFAWBLN-WQLSENKSSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Isobenzofurans |
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Sub Class | Not Available |
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Direct Parent | Isobenzofurans |
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Alternative Parents | |
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Substituents | - Isobenzofuran
- Enol ester
- Tetrahydrofuran
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Carboxylic acid ester
- Lactone
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Oxacycle
- Carbonyl group
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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 | 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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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 3-Isovalidene-3alpha,4-dihydrophthalide GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a6r-5900000000-f3c3bd992d41cb6faccc | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Isovalidene-3alpha,4-dihydrophthalide 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 - 3-Isovalidene-3alpha,4-dihydrophthalide 10V, Positive-QTOF | splash10-0a4i-5490000000-edb94c47b7b1334dcfea | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Isovalidene-3alpha,4-dihydrophthalide 20V, Positive-QTOF | splash10-0a4i-9730000000-879bed0ca849da7d511c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Isovalidene-3alpha,4-dihydrophthalide 40V, Positive-QTOF | splash10-1029-9100000000-0558a9a1aeb37183f949 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Isovalidene-3alpha,4-dihydrophthalide 10V, Negative-QTOF | splash10-0udi-0490000000-49e092db000fe543481b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Isovalidene-3alpha,4-dihydrophthalide 20V, Negative-QTOF | splash10-0zfr-2960000000-2a610c8aaa1b34acc415 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Isovalidene-3alpha,4-dihydrophthalide 40V, Negative-QTOF | splash10-0a6r-5900000000-16d249e516b10d530801 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Isovalidene-3alpha,4-dihydrophthalide 10V, Negative-QTOF | splash10-0udi-0190000000-e107ea39cd4273f76d48 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Isovalidene-3alpha,4-dihydrophthalide 20V, Negative-QTOF | splash10-0udi-0090000000-b914465700d31014ba31 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Isovalidene-3alpha,4-dihydrophthalide 40V, Negative-QTOF | splash10-0a7j-3900000000-61cde54af21b381015d8 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Isovalidene-3alpha,4-dihydrophthalide 10V, Positive-QTOF | splash10-0a4i-2190000000-ca1e0dcae212322ea30c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Isovalidene-3alpha,4-dihydrophthalide 20V, Positive-QTOF | splash10-0a4i-9330000000-9025a50875b6e0243357 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Isovalidene-3alpha,4-dihydrophthalide 40V, Positive-QTOF | splash10-016r-9000000000-2bf1de54c26f36509571 | 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+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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