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 18:37:06 UTC |
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Update Date | 2023-02-21 17:23:41 UTC |
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HMDB ID | HMDB0033845 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (Z)-5-[(5-Methyl-2-thienyl)methylene]-2(5H)-furanone |
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Description | (Z)-5-[(5-Methyl-2-thienyl)methylene]-2(5H)-furanone belongs to the class of organic compounds known as 2,5-disubstituted thiophenes. These are organic compounds containing a thiophene that is disubstituted at the C-2, and C5-positions (Z)-5-[(5-Methyl-2-thienyl)methylene]-2(5H)-furanone has been detected, but not quantified in, several different foods, such as teas (Camellia sinensis), herbal tea, red tea, herbs and spices, and black tea. This could make (Z)-5-[(5-methyl-2-thienyl)methylene]-2(5H)-furanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (Z)-5-[(5-Methyl-2-thienyl)methylene]-2(5H)-furanone. |
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Structure | CC1=CC=C(S1)\C=C1\OC(=O)C=C1 InChI=1S/C10H8O2S/c1-7-2-4-9(13-7)6-8-3-5-10(11)12-8/h2-6H,1H3/b8-6+ |
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Synonyms | Not Available |
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Chemical Formula | C10H8O2S |
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Average Molecular Weight | 192.234 |
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Monoisotopic Molecular Weight | 192.02450019 |
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IUPAC Name | (5E)-5-[(5-methylthiophen-2-yl)methylidene]-2,5-dihydrofuran-2-one |
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Traditional Name | (5E)-5-[(5-methylthiophen-2-yl)methylidene]furan-2-one |
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CAS Registry Number | 5705-62-4 |
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SMILES | CC1=CC=C(S1)\C=C1\OC(=O)C=C1 |
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InChI Identifier | InChI=1S/C10H8O2S/c1-7-2-4-9(13-7)6-8-3-5-10(11)12-8/h2-6H,1H3/b8-6+ |
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InChI Key | YBBZWBTVSIDANF-SOFGYWHQSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 2,5-disubstituted thiophenes. These are organic compounds containing a thiophene that is disubstituted at the C-2, and C5-positions. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Thiophenes |
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Sub Class | 2,5-disubstituted thiophenes |
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Direct Parent | 2,5-disubstituted thiophenes |
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Alternative Parents | |
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Substituents | - 2,5-disubstituted thiophene
- 2-furanone
- Dihydrofuran
- Heteroaromatic compound
- Enol ester
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Lactone
- Carboxylic acid derivative
- Oxacycle
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Carbonyl group
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 | 117 °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 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 - (Z)-5-[(5-Methyl-2-thienyl)methylene]-2(5H)-furanone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0002-4900000000-f95a22177f9cc93b66ad | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (Z)-5-[(5-Methyl-2-thienyl)methylene]-2(5H)-furanone 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 - (Z)-5-[(5-Methyl-2-thienyl)methylene]-2(5H)-furanone 10V, Positive-QTOF | splash10-0006-0900000000-ae168b972af28305dd51 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-5-[(5-Methyl-2-thienyl)methylene]-2(5H)-furanone 20V, Positive-QTOF | splash10-0005-5900000000-04f0bd4419427f1103f1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-5-[(5-Methyl-2-thienyl)methylene]-2(5H)-furanone 40V, Positive-QTOF | splash10-0k92-9500000000-3833fe8dd4d910b04835 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-5-[(5-Methyl-2-thienyl)methylene]-2(5H)-furanone 10V, Negative-QTOF | splash10-0006-0900000000-b79bc456f15f11086053 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-5-[(5-Methyl-2-thienyl)methylene]-2(5H)-furanone 20V, Negative-QTOF | splash10-0007-1900000000-b59fd49c699a27dae714 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-5-[(5-Methyl-2-thienyl)methylene]-2(5H)-furanone 40V, Negative-QTOF | splash10-052f-9500000000-b10e9f46b9a6f9fb7c36 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-5-[(5-Methyl-2-thienyl)methylene]-2(5H)-furanone 10V, Negative-QTOF | splash10-0006-0900000000-225f3141b36cde1f5552 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-5-[(5-Methyl-2-thienyl)methylene]-2(5H)-furanone 20V, Negative-QTOF | splash10-0006-0900000000-577e95bf41cab99d76e6 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-5-[(5-Methyl-2-thienyl)methylene]-2(5H)-furanone 40V, Negative-QTOF | splash10-0a5i-4900000000-d993f844713457c0c6ba | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-5-[(5-Methyl-2-thienyl)methylene]-2(5H)-furanone 10V, Positive-QTOF | splash10-0006-0900000000-2ee9ce2cfb9cb79455c7 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-5-[(5-Methyl-2-thienyl)methylene]-2(5H)-furanone 20V, Positive-QTOF | splash10-0006-0900000000-6de2a2a3dd1a7e2fc8c0 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-5-[(5-Methyl-2-thienyl)methylene]-2(5H)-furanone 40V, Positive-QTOF | splash10-0089-5900000000-87ec9a9373e9aae38961 | 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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