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 22:43:58 UTC |
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Update Date | 2022-03-07 02:55:21 UTC |
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HMDB ID | HMDB0037481 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3',5-Dihydroxy-4',7-dimethoxyflavanone |
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Description | 3',5-Dihydroxy-4',7-dimethoxyflavanone belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, 3',5-dihydroxy-4',7-dimethoxyflavanone is considered to be a flavonoid. 3',5-Dihydroxy-4',7-dimethoxyflavanone has been detected, but not quantified in, peaches (Prunus persica). This could make 3',5-dihydroxy-4',7-dimethoxyflavanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3',5-Dihydroxy-4',7-dimethoxyflavanone. |
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Structure | COC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC(O)=C(OC)C=C1 InChI=1S/C17H16O6/c1-21-10-6-12(19)17-13(20)8-15(23-16(17)7-10)9-3-4-14(22-2)11(18)5-9/h3-7,15,18-19H,8H2,1-2H3 |
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Synonyms | Value | Source |
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Persicogenin | HMDB |
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Chemical Formula | C17H16O6 |
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Average Molecular Weight | 316.3053 |
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Monoisotopic Molecular Weight | 316.094688244 |
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IUPAC Name | 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one |
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Traditional Name | persicogenin |
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CAS Registry Number | 28590-40-1 |
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SMILES | COC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC(O)=C(OC)C=C1 |
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InChI Identifier | InChI=1S/C17H16O6/c1-21-10-6-12(19)17-13(20)8-15(23-16(17)7-10)9-3-4-14(22-2)11(18)5-9/h3-7,15,18-19H,8H2,1-2H3 |
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InChI Key | LWBHKKLWSUFUNZ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 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 | 7-O-methylated flavonoids |
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Alternative Parents | |
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Substituents | - 7-methoxyflavonoid-skeleton
- 4p-methoxyflavonoid-skeleton
- Flavanone
- Hydroxyflavonoid
- 5-hydroxyflavonoid
- 3'-hydroxyflavonoid
- Flavan
- Chromone
- Chromane
- Benzopyran
- Methoxyphenol
- 1-benzopyran
- Phenoxy compound
- Methoxybenzene
- Aryl alkyl ketone
- Anisole
- Phenol ether
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Alkyl aryl ether
- Monocyclic benzene moiety
- Benzenoid
- Vinylogous acid
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Ether
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- 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 | 163 - 164 °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 | | Show more...
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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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3',5-Dihydroxy-4',7-dimethoxyflavanone,1TMS,isomer #1 | COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=C3)O2)C(O[Si](C)(C)C)=C1 | 2985.5 | Semi standard non polar | 33892256 | 3',5-Dihydroxy-4',7-dimethoxyflavanone,1TMS,isomer #2 | COC1=CC(O)=C2C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C)=C3)OC2=C1 | 2948.1 | Semi standard non polar | 33892256 | 3',5-Dihydroxy-4',7-dimethoxyflavanone,2TMS,isomer #1 | COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1 | 2915.2 | Semi standard non polar | 33892256 | 3',5-Dihydroxy-4',7-dimethoxyflavanone,1TBDMS,isomer #1 | COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1 | 3219.9 | Semi standard non polar | 33892256 | 3',5-Dihydroxy-4',7-dimethoxyflavanone,1TBDMS,isomer #2 | COC1=CC(O)=C2C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1 | 3197.0 | Semi standard non polar | 33892256 | 3',5-Dihydroxy-4',7-dimethoxyflavanone,2TBDMS,isomer #1 | COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1 | 3385.4 | Semi standard non polar | 33892256 |
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Spectra |
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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',5-Dihydroxy-4',7-dimethoxyflavanone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0fe0-0985000000-5a60254b7e921790df8e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3',5-Dihydroxy-4',7-dimethoxyflavanone GC-MS (2 TMS) - 70eV, Positive | splash10-0072-5644900000-906d686534d2d16e7124 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3',5-Dihydroxy-4',7-dimethoxyflavanone 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',5-Dihydroxy-4',7-dimethoxyflavanone 10V, Positive-QTOF | splash10-014i-0339000000-3f3be595da09536dd66c | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3',5-Dihydroxy-4',7-dimethoxyflavanone 20V, Positive-QTOF | splash10-014i-0954000000-2b4a34c4b4ce8287a3ef | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3',5-Dihydroxy-4',7-dimethoxyflavanone 40V, Positive-QTOF | splash10-0gbi-1910000000-6059e5a67f68bfe3d7c0 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3',5-Dihydroxy-4',7-dimethoxyflavanone 10V, Negative-QTOF | splash10-014i-0019000000-1d32dc7dcb611545c30b | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3',5-Dihydroxy-4',7-dimethoxyflavanone 20V, Negative-QTOF | splash10-014i-0598000000-75df1641c5295734827b | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3',5-Dihydroxy-4',7-dimethoxyflavanone 40V, Negative-QTOF | splash10-014i-3790000000-f644d67c481d9bf95987 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3',5-Dihydroxy-4',7-dimethoxyflavanone 10V, Positive-QTOF | splash10-014i-0409000000-5fca66afbf0ff3ca5066 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3',5-Dihydroxy-4',7-dimethoxyflavanone 20V, Positive-QTOF | splash10-014i-0900000000-9f86ac3d170b87bb9bc5 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3',5-Dihydroxy-4',7-dimethoxyflavanone 40V, Positive-QTOF | splash10-014i-0900000000-ff30aa4d3f57671329de | 2021-09-22 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB016552 |
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KNApSAcK ID | C00008300 |
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Chemspider ID | 283330 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 320054 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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