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 17:37:48 UTC |
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Update Date | 2022-03-07 02:52:36 UTC |
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HMDB ID | HMDB0030587 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Spinacetin |
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Description | Spinacetin belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position. Thus, spinacetin is considered to be a flavonoid. Spinacetin has been detected, but not quantified in, a few different foods, such as german camomiles (Matricaria recutita), green vegetables, and spinaches (Spinacia oleracea). This could make spinacetin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Spinacetin. |
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Structure | COC1=C(O)C=CC(=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O InChI=1S/C17H14O8/c1-23-10-5-7(3-4-8(10)18)16-15(22)13(20)12-11(25-16)6-9(19)17(24-2)14(12)21/h3-6,18-19,21-22H,1-2H3 |
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Synonyms | Value | Source |
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3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-1-benzopyran-4-one | HMDB | 3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-1-benzopyran-4-one, 9ci | HMDB | 4',5,7-Trihydroxy-3',6-dimethoxyflavonol | HMDB | Quercetagetin 3',6-dimethyl ether | HMDB |
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Chemical Formula | C17H14O8 |
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Average Molecular Weight | 346.2883 |
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Monoisotopic Molecular Weight | 346.068867424 |
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IUPAC Name | 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one |
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Traditional Name | spinacetin |
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CAS Registry Number | 3153-83-1 |
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SMILES | COC1=C(O)C=CC(=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O |
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InChI Identifier | InChI=1S/C17H14O8/c1-23-10-5-7(3-4-8(10)18)16-15(22)13(20)12-11(25-16)6-9(19)17(24-2)14(12)21/h3-6,18-19,21-22H,1-2H3 |
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InChI Key | XWIDINOKCRFVHQ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Flavonoids |
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Sub Class | Flavones |
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Direct Parent | Flavonols |
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Alternative Parents | |
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Substituents | - 3-hydroxyflavone
- 3p-methoxyflavonoid-skeleton
- 6-methoxyflavonoid-skeleton
- Hydroxyflavonoid
- 3-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 7-hydroxyflavonoid
- 5-hydroxyflavonoid
- Chromone
- Benzopyran
- Methoxyphenol
- 1-benzopyran
- Phenoxy compound
- Phenol ether
- Anisole
- Methoxybenzene
- Pyranone
- Phenol
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Pyran
- Monocyclic benzene moiety
- Benzenoid
- Heteroaromatic compound
- Vinylogous acid
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Ether
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen compound
- 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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 235 - 236 °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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Spinacetin,1TMS,isomer #1 | COC1=CC(C2=C(O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C | 3387.1 | Semi standard non polar | 33892256 | Spinacetin,1TMS,isomer #2 | COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O | 3365.5 | Semi standard non polar | 33892256 | Spinacetin,1TMS,isomer #3 | COC1=CC(C2=C(O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O | 3396.6 | Semi standard non polar | 33892256 | Spinacetin,1TMS,isomer #4 | COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O | 3365.7 | Semi standard non polar | 33892256 | Spinacetin,2TMS,isomer #1 | COC1=CC(C2=C(O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C | 3311.3 | Semi standard non polar | 33892256 | Spinacetin,2TMS,isomer #2 | COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C | 3265.3 | Semi standard non polar | 33892256 | Spinacetin,2TMS,isomer #3 | COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C | 3277.1 | Semi standard non polar | 33892256 | Spinacetin,2TMS,isomer #4 | COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O | 3251.8 | Semi standard non polar | 33892256 | Spinacetin,2TMS,isomer #5 | COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O | 3231.2 | Semi standard non polar | 33892256 | Spinacetin,2TMS,isomer #6 | COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O | 3306.6 | Semi standard non polar | 33892256 | Spinacetin,3TMS,isomer #1 | COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C | 3185.1 | Semi standard non polar | 33892256 | Spinacetin,3TMS,isomer #2 | COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C | 3187.1 | Semi standard non polar | 33892256 | Spinacetin,3TMS,isomer #3 | COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C | 3153.0 | Semi standard non polar | 33892256 | Spinacetin,3TMS,isomer #4 | COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O | 3190.9 | Semi standard non polar | 33892256 | Spinacetin,4TMS,isomer #1 | COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C | 3169.3 | Semi standard non polar | 33892256 | Spinacetin,1TBDMS,isomer #1 | COC1=CC(C2=C(O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C | 3651.6 | Semi standard non polar | 33892256 | Spinacetin,1TBDMS,isomer #2 | COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O | 3607.2 | Semi standard non polar | 33892256 | Spinacetin,1TBDMS,isomer #3 | COC1=CC(C2=C(O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O | 3663.7 | Semi standard non polar | 33892256 | Spinacetin,1TBDMS,isomer #4 | COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O | 3626.5 | Semi standard non polar | 33892256 | Spinacetin,2TBDMS,isomer #1 | COC1=CC(C2=C(O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C | 3821.8 | Semi standard non polar | 33892256 | Spinacetin,2TBDMS,isomer #2 | COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C | 3773.9 | Semi standard non polar | 33892256 | Spinacetin,2TBDMS,isomer #3 | COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C | 3800.4 | Semi standard non polar | 33892256 | Spinacetin,2TBDMS,isomer #4 | COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O | 3776.5 | Semi standard non polar | 33892256 | Spinacetin,2TBDMS,isomer #5 | COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O | 3736.3 | Semi standard non polar | 33892256 | Spinacetin,2TBDMS,isomer #6 | COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O | 3805.9 | Semi standard non polar | 33892256 | Spinacetin,3TBDMS,isomer #1 | COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C | 3943.2 | Semi standard non polar | 33892256 | Spinacetin,3TBDMS,isomer #2 | COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C | 3954.7 | Semi standard non polar | 33892256 | Spinacetin,3TBDMS,isomer #3 | COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C | 3873.2 | Semi standard non polar | 33892256 | Spinacetin,3TBDMS,isomer #4 | COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O | 3905.1 | Semi standard non polar | 33892256 | Spinacetin,4TBDMS,isomer #1 | COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C | 4012.4 | Semi standard non polar | 33892256 |
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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 - Spinacetin GC-MS (Non-derivatized) - 70eV, Positive | splash10-014i-0519000000-c25e35c11f659f349541 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Spinacetin GC-MS (4 TMS) - 70eV, Positive | splash10-0300-2235279000-10c0fd00403347619b2c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Spinacetin 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 - Spinacetin 10V, Positive-QTOF | splash10-0002-0009000000-957ac4e433fc6b2751f9 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Spinacetin 20V, Positive-QTOF | splash10-0002-0009000000-c5e43db3ff565826a4c5 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Spinacetin 40V, Positive-QTOF | splash10-0v09-1942000000-410380ec6e1f5aa8fe81 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Spinacetin 10V, Negative-QTOF | splash10-0002-0009000000-8b0f4a90bb9df4c8f6f6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Spinacetin 20V, Negative-QTOF | splash10-0002-0129000000-82d2243f997d5f5cf90c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Spinacetin 40V, Negative-QTOF | splash10-00di-5792000000-066b1710964e99631eb3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Spinacetin 10V, Negative-QTOF | splash10-0002-0009000000-4173ab4cf400ed4c2037 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Spinacetin 20V, Negative-QTOF | splash10-0002-0319000000-e23d4c458c94f7ee3d47 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Spinacetin 40V, Negative-QTOF | splash10-01b9-1912000000-edd4ca9a2a915e71139b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Spinacetin 10V, Positive-QTOF | splash10-0002-0009000000-24b80c82c41a998b9ea5 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Spinacetin 20V, Positive-QTOF | splash10-0002-0009000000-f2ca7ea72a8b60e044db | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Spinacetin 40V, Positive-QTOF | splash10-00ls-1912000000-9df995d5cf27a949ebb4 | 2021-09-24 | Wishart Lab | View Spectrum |
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