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 18:00:16 UTC |
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Update Date | 2022-03-07 02:53:39 UTC |
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HMDB ID | HMDB0033290 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Junosmarin |
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Description | Junosmarin belongs to the class of organic compounds known as angular pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) angularly fused to a coumarin moiety. Junosmarin has been detected, but not quantified in, citrus. This could make junosmarin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Junosmarin. |
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Structure | CC(C)CC(=O)OC1C(O)C2=C(OC1(C)C)C=CC1=C2OC(=O)C=C1 InChI=1S/C19H22O6/c1-10(2)9-14(21)24-18-16(22)15-12(25-19(18,3)4)7-5-11-6-8-13(20)23-17(11)15/h5-8,10,16,18,22H,9H2,1-4H3 |
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Synonyms | Value | Source |
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10-Hydroxy-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-H]chromen-9-yl 3-methylbutanoic acid | HMDB |
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Chemical Formula | C19H22O6 |
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Average Molecular Weight | 346.3744 |
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Monoisotopic Molecular Weight | 346.141638436 |
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IUPAC Name | 14-hydroxy-12,12-dimethyl-4-oxo-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),5,8-tetraen-13-yl 3-methylbutanoate |
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Traditional Name | 14-hydroxy-12,12-dimethyl-4-oxo-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),5,8-tetraen-13-yl 3-methylbutanoate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)CC(=O)OC1C(O)C2=C(OC1(C)C)C=CC1=C2OC(=O)C=C1 |
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InChI Identifier | InChI=1S/C19H22O6/c1-10(2)9-14(21)24-18-16(22)15-12(25-19(18,3)4)7-5-11-6-8-13(20)23-17(11)15/h5-8,10,16,18,22H,9H2,1-4H3 |
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InChI Key | GWZZKJQYTUFZHD-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as angular pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) angularly fused to a coumarin moiety. |
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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 | Pyranocoumarins |
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Direct Parent | Angular pyranocoumarins |
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Alternative Parents | |
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Substituents | - Angular pyranocoumarin
- Pyranochromene
- 2,2-dimethyl-1-benzopyran
- Chromane
- Benzopyran
- 1-benzopyran
- Alkyl aryl ether
- Fatty acid ester
- Pyranone
- Fatty acyl
- Benzenoid
- Pyran
- Heteroaromatic compound
- Carboxylic acid ester
- Lactone
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Oxacycle
- Ether
- Carboxylic acid derivative
- Organoheterocyclic compound
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- 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 | 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 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 - Junosmarin GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a5l-9254000000-70fd17212600d9530a6a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Junosmarin GC-MS (1 TMS) - 70eV, Positive | splash10-0kgc-9004100000-792ea6fc67f15837c27b | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Junosmarin 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 - Junosmarin 10V, Positive-QTOF | splash10-0002-5349000000-c432acc088f008007556 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Junosmarin 20V, Positive-QTOF | splash10-000f-9231000000-8d0f4bba1d06ab6c7c19 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Junosmarin 40V, Positive-QTOF | splash10-052o-9610000000-523383df94280447690b | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Junosmarin 10V, Negative-QTOF | splash10-0002-2249000000-7d8df5ed739c85195fda | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Junosmarin 20V, Negative-QTOF | splash10-1159-5793000000-9695249d429b2fab8a6b | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Junosmarin 40V, Negative-QTOF | splash10-0kai-9830000000-fc014cbfebec275c80d6 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Junosmarin 10V, Positive-QTOF | splash10-0002-1098000000-bd39c0983dfaef86679b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Junosmarin 20V, Positive-QTOF | splash10-0006-9041000000-356bfd718483c31b5dd6 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Junosmarin 40V, Positive-QTOF | splash10-0006-9460000000-244448b153516df86aaa | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Junosmarin 10V, Negative-QTOF | splash10-03di-0091000000-f36f5e6a35f2ba5ab54d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Junosmarin 20V, Negative-QTOF | splash10-0bta-4290000000-fd89108fa3beeeb8a24a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Junosmarin 40V, Negative-QTOF | splash10-02u3-9811000000-f8da18188fe46c6856ff | 2021-09-22 | Wishart Lab | View Spectrum |
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