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 23:01:50 UTC |
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Update Date | 2022-03-07 02:55:30 UTC |
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HMDB ID | HMDB0037772 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 8-Acetylegelolide |
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Description | 8-Acetylegelolide belongs to the class of organic compounds known as cycloheptafurans. These are organic heterocyclic compounds containing a cycloheptane derivative fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. 8-Acetylegelolide has been detected, but not quantified in, herbs and spices. This could make 8-acetylegelolide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 8-Acetylegelolide. |
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Structure | CC1C2C(OC1=O)C1=C(C)OC=C1C(C)(O)CC2OC(C)=O InChI=1S/C16H20O6/c1-7-12-11(21-9(3)17)5-16(4,19)10-6-20-8(2)13(10)14(12)22-15(7)18/h6-7,11-12,14,19H,5H2,1-4H3 |
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Synonyms | Value | Source |
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3-Oxa-achillicin | HMDB | 3-Oxaachillicin | HMDB | 8-Acetylegeloide | HMDB | 9-Hydroxy-5,9,13-trimethyl-4-oxo-3,12-dioxatricyclo[8.3.0.0²,⁶]trideca-1(13),10-dien-7-yl acetic acid | Generator |
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Chemical Formula | C16H20O6 |
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Average Molecular Weight | 308.3264 |
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Monoisotopic Molecular Weight | 308.125988372 |
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IUPAC Name | 9-hydroxy-5,9,13-trimethyl-4-oxo-3,12-dioxatricyclo[8.3.0.0²,⁶]trideca-1(13),10-dien-7-yl acetate |
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Traditional Name | 9-hydroxy-5,9,13-trimethyl-4-oxo-3,12-dioxatricyclo[8.3.0.0²,⁶]trideca-1(13),10-dien-7-yl acetate |
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CAS Registry Number | 142449-62-5 |
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SMILES | CC1C2C(OC1=O)C1=C(C)OC=C1C(C)(O)CC2OC(C)=O |
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InChI Identifier | InChI=1S/C16H20O6/c1-7-12-11(21-9(3)17)5-16(4,19)10-6-20-8(2)13(10)14(12)22-15(7)18/h6-7,11-12,14,19H,5H2,1-4H3 |
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InChI Key | KOUVNGDGNNAPQW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cycloheptafurans. These are organic heterocyclic compounds containing a cycloheptane derivative fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Cycloheptafurans |
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Sub Class | Not Available |
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Direct Parent | Cycloheptafurans |
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Alternative Parents | |
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Substituents | - Cycloheptafuran
- Dicarboxylic acid or derivatives
- Gamma butyrolactone
- Furan
- Heteroaromatic compound
- Tetrahydrofuran
- Tertiary alcohol
- Carboxylic acid ester
- Lactone
- Oxacycle
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- Carbonyl group
- 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 | 219 - 221 °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 | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized |
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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 - 8-Acetylegelolide GC-MS (Non-derivatized) - 70eV, Positive | splash10-002f-9780000000-462e11e7275ef9ac7dbd | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Acetylegelolide GC-MS (1 TMS) - 70eV, Positive | splash10-00fv-7269000000-907caa523497ce90145a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Acetylegelolide 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 - 8-Acetylegelolide 10V, Positive-QTOF | splash10-052f-0093000000-64e13b0653ba56dc47a5 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Acetylegelolide 20V, Positive-QTOF | splash10-00kb-1290000000-0b55eea74621d2aa700e | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Acetylegelolide 40V, Positive-QTOF | splash10-002b-1290000000-40238e3aa7d76ac5839e | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Acetylegelolide 10V, Negative-QTOF | splash10-0a4i-1096000000-9ff14db34dce3ce5f694 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Acetylegelolide 20V, Negative-QTOF | splash10-0a4j-1091000000-9a3b8c8eff8eed7fbe98 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Acetylegelolide 40V, Negative-QTOF | splash10-0a4i-4290000000-f891b4ba21fa63cd375f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Acetylegelolide 10V, Negative-QTOF | splash10-014i-0090000000-53ad44f20b18b71f5b17 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Acetylegelolide 20V, Negative-QTOF | splash10-00kb-1090000000-9b97c925a5297adcf11a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Acetylegelolide 40V, Negative-QTOF | splash10-0a4l-9370000000-d4010e94731bce194c5f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Acetylegelolide 10V, Positive-QTOF | splash10-0002-0091000000-7518c8a12fbabd6f48ae | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Acetylegelolide 20V, Positive-QTOF | splash10-001i-0090000000-0c49867002df9c68eaae | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Acetylegelolide 40V, Positive-QTOF | splash10-0007-9270000000-68d0f64f3fe9c68c23bc | 2021-09-23 | Wishart Lab | View Spectrum |
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