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 23:53:48 UTC |
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Update Date | 2022-03-07 02:55:49 UTC |
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HMDB ID | HMDB0038572 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Pollenitin |
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Description | Pollenitin 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, pollenitin is considered to be a flavonoid. Pollenitin has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make pollenitin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Pollenitin. |
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Structure | COC1=C(O)C2=C(C(O)=C1)C(=O)C(O)=C(O2)C1=CC=C(O)C=C1 InChI=1S/C16H12O7/c1-22-10-6-9(18)11-13(20)14(21)15(23-16(11)12(10)19)7-2-4-8(17)5-3-7/h2-6,17-19,21H,1H3 |
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Synonyms | Value | Source |
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3,4',5,8-Tetrahydroxy-7-methoxyflavone | HMDB | 3,5,8-Trihydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one | HMDB | 4',5,8-Trihydroxy-7-methoxyflavonol | HMDB | 7-O-Methylherbacetin | HMDB |
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Chemical Formula | C16H12O7 |
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Average Molecular Weight | 316.2623 |
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Monoisotopic Molecular Weight | 316.058302738 |
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IUPAC Name | 3,5,8-trihydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one |
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Traditional Name | pollenitin |
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CAS Registry Number | 24487-56-7 |
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SMILES | COC1=C(O)C2=C(C(O)=C1)C(=O)C(O)=C(O2)C1=CC=C(O)C=C1 |
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InChI Identifier | InChI=1S/C16H12O7/c1-22-10-6-9(18)11-13(20)14(21)15(23-16(11)12(10)19)7-2-4-8(17)5-3-7/h2-6,17-19,21H,1H3 |
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InChI Key | VRODWQGSCHPDJK-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
- 7-methoxyflavonoid-skeleton
- 3-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- Hydroxyflavonoid
- 8-hydroxyflavonoid
- Chromone
- Benzopyran
- 1-benzopyran
- Anisole
- Pyranone
- Phenol
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Pyran
- Monocyclic benzene moiety
- Benzenoid
- Vinylogous acid
- Heteroaromatic compound
- Ether
- Polyol
- Organoheterocyclic compound
- Oxacycle
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- 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 | |
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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 | 285 °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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Pollenitin,1TMS,isomer #1 | COC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C | 3195.1 | Semi standard non polar | 33892256 | Pollenitin,1TMS,isomer #2 | COC1=CC(O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O)C=C3)OC2=C1O | 3269.7 | Semi standard non polar | 33892256 | Pollenitin,1TMS,isomer #3 | COC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O | 3224.4 | Semi standard non polar | 33892256 | Pollenitin,1TMS,isomer #4 | COC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O | 3300.5 | Semi standard non polar | 33892256 | Pollenitin,2TMS,isomer #1 | COC1=CC(O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C | 3189.5 | Semi standard non polar | 33892256 | Pollenitin,2TMS,isomer #2 | COC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C | 3095.5 | Semi standard non polar | 33892256 | Pollenitin,2TMS,isomer #3 | COC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O[Si](C)(C)C | 3163.1 | Semi standard non polar | 33892256 | Pollenitin,2TMS,isomer #4 | COC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O | 3179.4 | Semi standard non polar | 33892256 | Pollenitin,2TMS,isomer #5 | COC1=CC(O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O | 3276.4 | Semi standard non polar | 33892256 | Pollenitin,2TMS,isomer #6 | COC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O | 3141.1 | Semi standard non polar | 33892256 | Pollenitin,3TMS,isomer #1 | COC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C | 3068.9 | Semi standard non polar | 33892256 | Pollenitin,3TMS,isomer #2 | COC1=CC(O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O[Si](C)(C)C | 3154.2 | Semi standard non polar | 33892256 | Pollenitin,3TMS,isomer #3 | COC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O[Si](C)(C)C | 3046.6 | Semi standard non polar | 33892256 | Pollenitin,3TMS,isomer #4 | COC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O | 3155.5 | Semi standard non polar | 33892256 | Pollenitin,4TMS,isomer #1 | COC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O[Si](C)(C)C | 3123.8 | Semi standard non polar | 33892256 | Pollenitin,1TBDMS,isomer #1 | COC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C(C)(C)C | 3449.4 | Semi standard non polar | 33892256 | Pollenitin,1TBDMS,isomer #2 | COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O)C=C3)OC2=C1O | 3534.0 | Semi standard non polar | 33892256 | Pollenitin,1TBDMS,isomer #3 | COC1=CC(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O | 3508.4 | Semi standard non polar | 33892256 | Pollenitin,1TBDMS,isomer #4 | COC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1O | 3561.8 | Semi standard non polar | 33892256 | Pollenitin,2TBDMS,isomer #1 | COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C(C)(C)C | 3708.6 | Semi standard non polar | 33892256 | Pollenitin,2TBDMS,isomer #2 | COC1=CC(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C(C)(C)C | 3651.2 | Semi standard non polar | 33892256 | Pollenitin,2TBDMS,isomer #3 | COC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1O[Si](C)(C)C(C)(C)C | 3698.7 | Semi standard non polar | 33892256 | Pollenitin,2TBDMS,isomer #4 | COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O | 3716.3 | Semi standard non polar | 33892256 | Pollenitin,2TBDMS,isomer #5 | COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1O | 3785.8 | Semi standard non polar | 33892256 | Pollenitin,2TBDMS,isomer #6 | COC1=CC(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1O | 3687.8 | Semi standard non polar | 33892256 | Pollenitin,3TBDMS,isomer #1 | COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C(C)(C)C | 3813.9 | Semi standard non polar | 33892256 | Pollenitin,3TBDMS,isomer #2 | COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1O[Si](C)(C)C(C)(C)C | 3947.4 | Semi standard non polar | 33892256 | Pollenitin,3TBDMS,isomer #3 | COC1=CC(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1O[Si](C)(C)C(C)(C)C | 3822.0 | Semi standard non polar | 33892256 | Pollenitin,3TBDMS,isomer #4 | COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1O | 3928.5 | Semi standard non polar | 33892256 | Pollenitin,4TBDMS,isomer #1 | COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1O[Si](C)(C)C(C)(C)C | 4034.3 | 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 - Pollenitin GC-MS (Non-derivatized) - 70eV, Positive | splash10-000i-0491000000-3e86cf9446a6cc5fd710 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pollenitin GC-MS (4 TMS) - 70eV, Positive | splash10-001u-1142190000-33e825c603470079eb7b | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pollenitin 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 - Pollenitin 10V, Positive-QTOF | splash10-014i-0029000000-d241b5f0bdbc026f2720 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pollenitin 20V, Positive-QTOF | splash10-014i-1198000000-55d5496303e86c2323ee | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pollenitin 40V, Positive-QTOF | splash10-00fu-8920000000-6b841cd3536939460b3c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pollenitin 10V, Negative-QTOF | splash10-014i-0019000000-c6c42256ff1df3534956 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pollenitin 20V, Negative-QTOF | splash10-014i-1379000000-c20a75efc4cabc59ef0d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pollenitin 40V, Negative-QTOF | splash10-00l6-5940000000-b82818786fc8f8fa8c23 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pollenitin 10V, Positive-QTOF | splash10-014i-0009000000-d4d9bcf99cd318117dc6 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pollenitin 20V, Positive-QTOF | splash10-014i-0009000000-efc42d2b978a96afd820 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pollenitin 40V, Positive-QTOF | splash10-0159-2912000000-db65ec4b51d7e0baae04 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pollenitin 10V, Negative-QTOF | splash10-014i-0009000000-65eaa2011dc9ce715598 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pollenitin 20V, Negative-QTOF | splash10-014i-0449000000-c6e960068afb7abea42a | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pollenitin 40V, Negative-QTOF | splash10-015c-2931000000-baf809ddf46466e30d51 | 2021-09-23 | Wishart Lab | View Spectrum |
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