Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 20:15:53 UTC |
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Update Date | 2021-09-26 23:15:37 UTC |
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HMDB ID | HMDB0258611 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Sulfuretin |
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Description | Sulfuretin belongs to the class of organic compounds known as aurone flavonoids. These are flavonoids containing a 2-Benzylidene-1-benzofuran-3-one based core. Aurone flavonoids provide the bright yellow color of some important ornamental flowers, such as snapdragon (Antirrhinum majus). Thus, sulfuretin is considered to be a flavonoid. Based on a literature review very few articles have been published on Sulfuretin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sulfuretin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sulfuretin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | OC1=CC2=C(C=C1)C(=O)C(O2)=CC1=CC(O)=C(O)C=C1 InChI=1S/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H |
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Synonyms | Value | Source |
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Sulphuretin | Generator |
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Chemical Formula | C15H10O5 |
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Average Molecular Weight | 270.24 |
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Monoisotopic Molecular Weight | 270.052823422 |
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IUPAC Name | 2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one |
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Traditional Name | sulfuretin |
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CAS Registry Number | Not Available |
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SMILES | OC1=CC2=C(C=C1)C(=O)C(O2)=CC1=CC(O)=C(O)C=C1 |
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InChI Identifier | InChI=1S/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H |
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InChI Key | RGNXWPVNPFAADO-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as aurone flavonoids. These are flavonoids containing a 2-Benzylidene-1-benzofuran-3-one based core. Aurone flavonoids provide the bright yellow color of some important ornamental flowers, such as snapdragon (Antirrhinum majus). |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Aurone flavonoids |
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Sub Class | Not Available |
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Direct Parent | Aurone flavonoids |
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Alternative Parents | |
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Substituents | - Aurone
- Benzofuran
- Coumaran
- Catechol
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Monocyclic benzene moiety
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen compound
- 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 | 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 - 2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one GC-MS (3 TMS) - 70eV, Positive | splash10-00di-5313900000-66a4dcbaa79f83acf42f | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-00dl-0790000000-90c7af2eeb164c2ed528 | 2017-11-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one GC-MS (TBDMS_3_1) - 70eV, Positive | Not Available | 2021-11-05 | 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 - Sulfuretin 10V, Positive-QTOF | splash10-00di-0490000000-313ac644e077b5107346 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sulfuretin 20V, Positive-QTOF | splash10-00dr-0960000000-6de044a5b49c48f373b2 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sulfuretin 40V, Positive-QTOF | splash10-00di-7900000000-b39d47db3262497df06b | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sulfuretin 10V, Negative-QTOF | splash10-014i-0090000000-3c2093e1fc5614021e71 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sulfuretin 20V, Negative-QTOF | splash10-014i-0090000000-196b8e937d171695a14f | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sulfuretin 40V, Negative-QTOF | splash10-0nmm-1790000000-255d1a022ce1f792a810 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sulfuretin 10V, Positive-QTOF | splash10-00di-0090000000-ae6e5e86465295cd0332 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sulfuretin 20V, Positive-QTOF | splash10-0229-0590000000-a117a17b9c598ce01577 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sulfuretin 40V, Positive-QTOF | splash10-0w2c-3590000000-ed4df4777cb18fec8a08 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sulfuretin 10V, Negative-QTOF | splash10-014i-0090000000-4e65ba44fc45f7e80f5a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sulfuretin 20V, Negative-QTOF | splash10-014i-0190000000-e3cf562b563bb08d09d7 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sulfuretin 40V, Negative-QTOF | splash10-000j-0980000000-280f2133b798d678961b | 2021-09-22 | Wishart Lab | View Spectrum |
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