Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2012-09-08 14:58:56 UTC |
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Update Date | 2021-09-14 14:57:23 UTC |
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HMDB ID | HMDB0029179 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4'-O-methyl-(-)-epicatechin |
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Description | 4'-O-methyl-(-)-epicatechin belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-tiol. Based on a literature review a significant number of articles have been published on 4'-O-methyl-(-)-epicatechin. |
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Structure | COC1=CC=C(C=C1O)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2 InChI=1S/C16H16O6/c1-21-14-3-2-8(4-12(14)19)16-13(20)7-10-11(18)5-9(17)6-15(10)22-16/h2-6,13,16-20H,7H2,1H3/t13-,16-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C16H16O6 |
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Average Molecular Weight | 304.2946 |
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Monoisotopic Molecular Weight | 304.094688244 |
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IUPAC Name | (2R,3R)-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol |
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Traditional Name | (2R,3R)-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C(C=C1O)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2 |
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InChI Identifier | InChI=1S/C16H16O6/c1-21-14-3-2-8(4-12(14)19)16-13(20)7-10-11(18)5-9(17)6-15(10)22-16/h2-6,13,16-20H,7H2,1H3/t13-,16-/m1/s1 |
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InChI Key | ZHDMPVIDHWJGTN-CZUORRHYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-Tiol. |
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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 | Flavans |
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Direct Parent | Catechins |
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Alternative Parents | |
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Substituents | - Catechin
- 4p-methoxyflavonoid-skeleton
- 3'-hydroxyflavonoid
- 3-hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Hydroxyflavonoid
- Chromane
- Benzopyran
- 1-benzopyran
- Methoxyphenol
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Secondary alcohol
- Ether
- Organoheterocyclic compound
- Oxacycle
- Polyol
- Alcohol
- 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 | 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 | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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4'-O-methyl-(-)-epicatechin,1TMS,isomer #1 | COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)C=C1O[Si](C)(C)C | 3001.8 | Semi standard non polar | 33892256 | 4'-O-methyl-(-)-epicatechin,1TMS,isomer #2 | COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O | 2999.9 | Semi standard non polar | 33892256 | 4'-O-methyl-(-)-epicatechin,1TMS,isomer #3 | COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O | 3001.7 | Semi standard non polar | 33892256 | 4'-O-methyl-(-)-epicatechin,1TMS,isomer #4 | COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@H]2O)C=C1O | 3018.5 | Semi standard non polar | 33892256 | 4'-O-methyl-(-)-epicatechin,2TMS,isomer #1 | COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@H]2O)C=C1O[Si](C)(C)C | 2865.2 | Semi standard non polar | 33892256 | 4'-O-methyl-(-)-epicatechin,2TMS,isomer #2 | COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[Si](C)(C)C | 2857.1 | Semi standard non polar | 33892256 | 4'-O-methyl-(-)-epicatechin,2TMS,isomer #3 | COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C | 2904.1 | Semi standard non polar | 33892256 | 4'-O-methyl-(-)-epicatechin,2TMS,isomer #4 | COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O | 2813.4 | Semi standard non polar | 33892256 | 4'-O-methyl-(-)-epicatechin,2TMS,isomer #5 | COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O | 2850.3 | Semi standard non polar | 33892256 | 4'-O-methyl-(-)-epicatechin,2TMS,isomer #6 | COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O | 2874.7 | Semi standard non polar | 33892256 | 4'-O-methyl-(-)-epicatechin,3TMS,isomer #1 | COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[Si](C)(C)C | 2835.0 | Semi standard non polar | 33892256 | 4'-O-methyl-(-)-epicatechin,3TMS,isomer #2 | COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C | 2750.1 | Semi standard non polar | 33892256 | 4'-O-methyl-(-)-epicatechin,3TMS,isomer #3 | COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C | 2774.2 | Semi standard non polar | 33892256 | 4'-O-methyl-(-)-epicatechin,3TMS,isomer #4 | COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O | 2783.2 | Semi standard non polar | 33892256 | 4'-O-methyl-(-)-epicatechin,4TMS,isomer #1 | COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C | 2809.4 | Semi standard non polar | 33892256 | 4'-O-methyl-(-)-epicatechin,1TBDMS,isomer #1 | COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C | 3296.2 | Semi standard non polar | 33892256 | 4'-O-methyl-(-)-epicatechin,1TBDMS,isomer #2 | COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O | 3322.2 | Semi standard non polar | 33892256 | 4'-O-methyl-(-)-epicatechin,1TBDMS,isomer #3 | COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O | 3282.2 | Semi standard non polar | 33892256 | 4'-O-methyl-(-)-epicatechin,1TBDMS,isomer #4 | COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C[C@H]2O)C=C1O | 3294.5 | Semi standard non polar | 33892256 | 4'-O-methyl-(-)-epicatechin,2TBDMS,isomer #1 | COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C | 3408.5 | Semi standard non polar | 33892256 | 4'-O-methyl-(-)-epicatechin,2TBDMS,isomer #2 | COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C | 3387.9 | Semi standard non polar | 33892256 | 4'-O-methyl-(-)-epicatechin,2TBDMS,isomer #3 | COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C | 3427.7 | Semi standard non polar | 33892256 | 4'-O-methyl-(-)-epicatechin,2TBDMS,isomer #4 | COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O | 3361.1 | Semi standard non polar | 33892256 | 4'-O-methyl-(-)-epicatechin,2TBDMS,isomer #5 | COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O | 3371.9 | Semi standard non polar | 33892256 | 4'-O-methyl-(-)-epicatechin,2TBDMS,isomer #6 | COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O | 3417.2 | Semi standard non polar | 33892256 | 4'-O-methyl-(-)-epicatechin,3TBDMS,isomer #1 | COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C | 3545.1 | Semi standard non polar | 33892256 | 4'-O-methyl-(-)-epicatechin,3TBDMS,isomer #2 | COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C | 3481.7 | Semi standard non polar | 33892256 | 4'-O-methyl-(-)-epicatechin,3TBDMS,isomer #3 | COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C | 3487.1 | Semi standard non polar | 33892256 | 4'-O-methyl-(-)-epicatechin,3TBDMS,isomer #4 | COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O | 3514.7 | Semi standard non polar | 33892256 | 4'-O-methyl-(-)-epicatechin,4TBDMS,isomer #1 | COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C | 3678.8 | 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 - 4'-O-methyl-(-)-epicatechin GC-MS (Non-derivatized) - 70eV, Positive | splash10-0079-0980000000-35698f6cdef32dbcedb7 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4'-O-methyl-(-)-epicatechin GC-MS (4 TMS) - 70eV, Positive | splash10-004i-1300090000-ee3f296bbddc7aa5e491 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4'-O-methyl-(-)-epicatechin 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 - 4'-O-methyl-(-)-epicatechin 10V, Positive-QTOF | splash10-0a4r-0829000000-dce6600a87f5ea22cbf2 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-O-methyl-(-)-epicatechin 20V, Positive-QTOF | splash10-000i-0910000000-a8bf3e482d64f120fe4a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-O-methyl-(-)-epicatechin 40V, Positive-QTOF | splash10-00di-3900000000-d55ead3b3fa7595a91cf | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-O-methyl-(-)-epicatechin 10V, Negative-QTOF | splash10-0udi-0109000000-d9f763fdb3d9d514c682 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-O-methyl-(-)-epicatechin 20V, Negative-QTOF | splash10-0fri-0932000000-2ce70783a071d4f82109 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-O-methyl-(-)-epicatechin 40V, Negative-QTOF | splash10-004i-2910000000-db5c78a52f438c5711eb | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-O-methyl-(-)-epicatechin 10V, Negative-QTOF | splash10-0udi-0009000000-04ccc09c7865adc86051 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-O-methyl-(-)-epicatechin 20V, Negative-QTOF | splash10-000i-0982000000-8bae437c704f5bd33f85 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-O-methyl-(-)-epicatechin 40V, Negative-QTOF | splash10-0abi-2970000000-918b0fa97370122661bc | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-O-methyl-(-)-epicatechin 10V, Positive-QTOF | splash10-0a4i-0019000000-314cdbaec95a6a25ba2c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-O-methyl-(-)-epicatechin 20V, Positive-QTOF | splash10-052r-0913000000-f9ec312e40430e12b51a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-O-methyl-(-)-epicatechin 40V, Positive-QTOF | splash10-00ri-2940000000-e328a571677b44895677 | 2021-09-24 | Wishart Lab | View Spectrum |
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