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 18:46:18 UTC |
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Update Date | 2022-03-07 02:53:56 UTC |
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HMDB ID | HMDB0033996 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2',7-Dihydroxy-4',6-dimethoxyisoflavan |
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Description | 2',7-Dihydroxy-4',6-dimethoxyisoflavan belongs to the class of organic compounds known as 6-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C6 atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one. 2',7-Dihydroxy-4',6-dimethoxyisoflavan has been detected, but not quantified in, common peas (Pisum sativum) and pulses. This could make 2',7-dihydroxy-4',6-dimethoxyisoflavan a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2',7-Dihydroxy-4',6-dimethoxyisoflavan. |
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Structure | COC1=CC(O)=C(C=C1)C1COC2=CC(O)=C(OC)C=C2C1 InChI=1S/C17H18O5/c1-20-12-3-4-13(14(18)7-12)11-5-10-6-17(21-2)15(19)8-16(10)22-9-11/h3-4,6-8,11,18-19H,5,9H2,1-2H3 |
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Synonyms | Value | Source |
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6-Methoxyvestitol | HMDB |
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Chemical Formula | C17H18O5 |
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Average Molecular Weight | 302.3218 |
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Monoisotopic Molecular Weight | 302.115423686 |
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IUPAC Name | 3-(2-hydroxy-4-methoxyphenyl)-6-methoxy-3,4-dihydro-2H-1-benzopyran-7-ol |
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Traditional Name | 3-(2-hydroxy-4-methoxyphenyl)-6-methoxy-3,4-dihydro-2H-1-benzopyran-7-ol |
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CAS Registry Number | 56752-02-4 |
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SMILES | COC1=CC(O)=C(C=C1)C1COC2=CC(O)=C(OC)C=C2C1 |
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InChI Identifier | InChI=1S/C17H18O5/c1-20-12-3-4-13(14(18)7-12)11-5-10-6-17(21-2)15(19)8-16(10)22-9-11/h3-4,6-8,11,18-19H,5,9H2,1-2H3 |
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InChI Key | MEHJSEWFUDZGDI-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 6-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C6 atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Isoflavonoids |
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Sub Class | O-methylated isoflavonoids |
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Direct Parent | 6-O-methylated isoflavonoids |
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Alternative Parents | |
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Substituents | - 4p-methoxyisoflavonoid
- 6-methoxyisoflavonoid-skeleton
- Hydroxyisoflavonoid
- Isoflavanol
- Isoflavan
- Chromane
- Benzopyran
- Methoxyphenol
- 1-benzopyran
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Oxacycle
- Ether
- Organoheterocyclic compound
- Organooxygen compound
- Hydrocarbon derivative
- 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 | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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2',7-Dihydroxy-4',6-dimethoxyisoflavan,1TMS,isomer #1 | COC1=CC=C(C2COC3=CC(O)=C(OC)C=C3C2)C(O[Si](C)(C)C)=C1 | 2707.3 | Semi standard non polar | 33892256 | 2',7-Dihydroxy-4',6-dimethoxyisoflavan,1TMS,isomer #2 | COC1=CC=C(C2COC3=CC(O[Si](C)(C)C)=C(OC)C=C3C2)C(O)=C1 | 2788.4 | Semi standard non polar | 33892256 | 2',7-Dihydroxy-4',6-dimethoxyisoflavan,2TMS,isomer #1 | COC1=CC=C(C2COC3=CC(O[Si](C)(C)C)=C(OC)C=C3C2)C(O[Si](C)(C)C)=C1 | 2658.7 | Semi standard non polar | 33892256 | 2',7-Dihydroxy-4',6-dimethoxyisoflavan,1TBDMS,isomer #1 | COC1=CC=C(C2COC3=CC(O)=C(OC)C=C3C2)C(O[Si](C)(C)C(C)(C)C)=C1 | 2962.2 | Semi standard non polar | 33892256 | 2',7-Dihydroxy-4',6-dimethoxyisoflavan,1TBDMS,isomer #2 | COC1=CC=C(C2COC3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3C2)C(O)=C1 | 3056.2 | Semi standard non polar | 33892256 | 2',7-Dihydroxy-4',6-dimethoxyisoflavan,2TBDMS,isomer #1 | COC1=CC=C(C2COC3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3C2)C(O[Si](C)(C)C(C)(C)C)=C1 | 3122.9 | 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 - 2',7-Dihydroxy-4',6-dimethoxyisoflavan GC-MS (Non-derivatized) - 70eV, Positive | splash10-00dr-0691000000-5ee28e77030a7d3f9cc4 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',7-Dihydroxy-4',6-dimethoxyisoflavan GC-MS (2 TMS) - 70eV, Positive | splash10-0089-3615900000-b837123ba6c0239a87d8 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',7-Dihydroxy-4',6-dimethoxyisoflavan 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 - 2',7-Dihydroxy-4',6-dimethoxyisoflavan 10V, Positive-QTOF | splash10-0udi-0917000000-ad586f50d0867861b056 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4',6-dimethoxyisoflavan 20V, Positive-QTOF | splash10-0udi-0931000000-72ce81851f360c166368 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4',6-dimethoxyisoflavan 40V, Positive-QTOF | splash10-0f79-0910000000-e47eed638f17175bc029 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4',6-dimethoxyisoflavan 10V, Negative-QTOF | splash10-0udi-0319000000-3bbfcfda3bc7c59144fd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4',6-dimethoxyisoflavan 20V, Negative-QTOF | splash10-0uk9-1965000000-72b6457222095bb8ecf1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4',6-dimethoxyisoflavan 40V, Negative-QTOF | splash10-0kmi-2960000000-b5f6c4a1d4001b0e2e32 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4',6-dimethoxyisoflavan 10V, Positive-QTOF | splash10-0fb9-0905000000-5d3d46201bacb72c0b5b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4',6-dimethoxyisoflavan 20V, Positive-QTOF | splash10-0fb9-0922000000-606382d9b9f592b2ff13 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4',6-dimethoxyisoflavan 40V, Positive-QTOF | splash10-014r-0930000000-936548d19693c15a3104 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4',6-dimethoxyisoflavan 10V, Negative-QTOF | splash10-0udi-0109000000-fb7008a5ae6986a6547d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4',6-dimethoxyisoflavan 20V, Negative-QTOF | splash10-0udi-0395000000-5615063b8641ac5ea710 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4',6-dimethoxyisoflavan 40V, Negative-QTOF | splash10-0r00-0490000000-1b45594327a21f408f48 | 2021-09-24 | Wishart Lab | View Spectrum |
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