Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 01:50:39 UTC |
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Update Date | 2022-03-07 02:56:33 UTC |
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HMDB ID | HMDB0040311 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3',4',5',7,8-Pentamethoxyflavan |
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Description | 3',4',5',7,8-Pentamethoxyflavan belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone. 3',4',5',7,8-Pentamethoxyflavan has been detected, but not quantified in, fruits. This could make 3',4',5',7,8-pentamethoxyflavan a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3',4',5',7,8-Pentamethoxyflavan. |
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Structure | COC1=CC(=CC(OC)=C1OC)C1CCC2=C(O1)C(OC)=C(OC)C=C2 InChI=1S/C20H24O6/c1-21-15-9-7-12-6-8-14(26-18(12)20(15)25-5)13-10-16(22-2)19(24-4)17(11-13)23-3/h7,9-11,14H,6,8H2,1-5H3 |
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Synonyms | Not Available |
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Chemical Formula | C20H24O6 |
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Average Molecular Weight | 360.401 |
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Monoisotopic Molecular Weight | 360.1572885 |
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IUPAC Name | 7,8-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran |
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Traditional Name | 7,8-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran |
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CAS Registry Number | 133342-91-3 |
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SMILES | COC1=CC(=CC(OC)=C1OC)C1CCC2=C(O1)C(OC)=C(OC)C=C2 |
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InChI Identifier | InChI=1S/C20H24O6/c1-21-15-9-7-12-6-8-14(26-18(12)20(15)25-5)13-10-16(22-2)19(24-4)17(11-13)23-3/h7,9-11,14H,6,8H2,1-5H3 |
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InChI Key | PAGHIDUEYGMXRM-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone. |
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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 | O-methylated flavonoids |
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Direct Parent | 8-O-methylated flavonoids |
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Alternative Parents | |
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Substituents | - 3p-methoxyflavonoid-skeleton
- 4p-methoxyflavonoid-skeleton
- 7-methoxyflavonoid-skeleton
- 8-methoxyflavonoid-skeleton
- Flavan
- Chromane
- Benzopyran
- 1-benzopyran
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Alkyl aryl ether
- Monocyclic benzene moiety
- Benzenoid
- Organoheterocyclic compound
- Ether
- Oxacycle
- Hydrocarbon derivative
- Organic oxygen compound
- Organooxygen 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 | 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 | 1.12 mg/L @ 25 °C (est) | The Good Scents Company Information System | 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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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3',4',5',7,8-Pentamethoxyflavan | COC1=CC(=CC(OC)=C1OC)C1CCC2=C(O1)C(OC)=C(OC)C=C2 | 4027.1 | Standard polar | 33892256 | 3',4',5',7,8-Pentamethoxyflavan | COC1=CC(=CC(OC)=C1OC)C1CCC2=C(O1)C(OC)=C(OC)C=C2 | 2780.8 | Standard non polar | 33892256 | 3',4',5',7,8-Pentamethoxyflavan | COC1=CC(=CC(OC)=C1OC)C1CCC2=C(O1)C(OC)=C(OC)C=C2 | 2791.9 | 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 - 3',4',5',7,8-Pentamethoxyflavan GC-MS (Non-derivatized) - 70eV, Positive | splash10-00kb-0309000000-381c85c6203881a5cf1f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3',4',5',7,8-Pentamethoxyflavan 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 - 3',4',5',7,8-Pentamethoxyflavan 10V, Positive-QTOF | splash10-03di-0419000000-4e1ae0039e3c7e8ceb80 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3',4',5',7,8-Pentamethoxyflavan 20V, Positive-QTOF | splash10-014i-0911000000-f65d531bfdffa06e6f21 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3',4',5',7,8-Pentamethoxyflavan 40V, Positive-QTOF | splash10-0gbi-0900000000-a64246c107e47e57c4f7 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3',4',5',7,8-Pentamethoxyflavan 10V, Negative-QTOF | splash10-0a4i-0009000000-f964a39c68c04856ae62 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3',4',5',7,8-Pentamethoxyflavan 20V, Negative-QTOF | splash10-066u-0309000000-7b86823703793bd7be41 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3',4',5',7,8-Pentamethoxyflavan 40V, Negative-QTOF | splash10-056r-0190000000-3a1fbb356f94142dd206 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3',4',5',7,8-Pentamethoxyflavan 10V, Positive-QTOF | splash10-03di-0009000000-a7f3d2194a9b40fe82d4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3',4',5',7,8-Pentamethoxyflavan 20V, Positive-QTOF | splash10-03di-0109000000-f269d94becc31e88638d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3',4',5',7,8-Pentamethoxyflavan 40V, Positive-QTOF | splash10-05di-0392000000-a91b30d829f9fb096283 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3',4',5',7,8-Pentamethoxyflavan 10V, Negative-QTOF | splash10-0a4i-0009000000-d6fe99be8012d24cd96c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3',4',5',7,8-Pentamethoxyflavan 20V, Negative-QTOF | splash10-07fs-0029000000-9cfe65c32320408de47a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3',4',5',7,8-Pentamethoxyflavan 40V, Negative-QTOF | splash10-0ab9-2298000000-7cfaf49efc77b4a6a1fc | 2021-09-22 | Wishart Lab | View Spectrum |
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