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 17:35:06 UTC |
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Update Date | 2022-03-07 02:52:26 UTC |
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HMDB ID | HMDB0030152 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4'-Hydroxy-5,7-dimethoxyflavan |
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Description | 4'-Hydroxy-5,7-dimethoxyflavan 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. Based on a literature review very few articles have been published on 4'-Hydroxy-5,7-dimethoxyflavan. |
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Structure | COC1=CC(OC)=C2CCC(OC2=C1)C1=CC=C(O)C=C1 InChI=1S/C17H18O4/c1-19-13-9-16(20-2)14-7-8-15(21-17(14)10-13)11-3-5-12(18)6-4-11/h3-6,9-10,15,18H,7-8H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C17H18O4 |
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Average Molecular Weight | 286.3224 |
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Monoisotopic Molecular Weight | 286.120509064 |
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IUPAC Name | 4-(5,7-dimethoxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenol |
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Traditional Name | 4-(5,7-dimethoxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenol |
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CAS Registry Number | 103963-45-7 |
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SMILES | COC1=CC(OC)=C2CCC(OC2=C1)C1=CC=C(O)C=C1 |
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InChI Identifier | InChI=1S/C17H18O4/c1-19-13-9-16(20-2)14-7-8-15(21-17(14)10-13)11-3-5-12(18)6-4-11/h3-6,9-10,15,18H,7-8H2,1-2H3 |
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InChI Key | AVMGPGZQJKDABF-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 | - 5-methoxyflavonoid-skeleton
- 7-methoxyflavonoid-skeleton
- 4'-hydroxyflavonoid
- Monohydroxyflavonoid
- Hydroxyflavonoid
- Flavan
- 1-benzopyran
- Chromane
- Benzopyran
- Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Organoheterocyclic compound
- Oxacycle
- Ether
- 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 | Not Available |
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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 | 134 - 135 °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 IndicesUnderivatizedDerivatized | Show more...
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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 - 4'-Hydroxy-5,7-dimethoxyflavan GC-MS (Non-derivatized) - 70eV, Positive | splash10-05fr-0290000000-838f90053033c187bc6e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4'-Hydroxy-5,7-dimethoxyflavan GC-MS (1 TMS) - 70eV, Positive | splash10-0006-2439000000-c2b864538d959bdd66d5 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4'-Hydroxy-5,7-dimethoxyflavan 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'-Hydroxy-5,7-dimethoxyflavan 10V, Positive-QTOF | splash10-000i-0490000000-42cc9fcab514d7fc3dfc | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-Hydroxy-5,7-dimethoxyflavan 20V, Positive-QTOF | splash10-014i-0920000000-2f1f004a0451eda661b2 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-Hydroxy-5,7-dimethoxyflavan 40V, Positive-QTOF | splash10-0fs9-1900000000-ef899b3197c918708efc | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-Hydroxy-5,7-dimethoxyflavan 10V, Negative-QTOF | splash10-000i-0090000000-ebc953754c2b4bef3d55 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-Hydroxy-5,7-dimethoxyflavan 20V, Negative-QTOF | splash10-014r-0490000000-d8187d7a14d35afa6007 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-Hydroxy-5,7-dimethoxyflavan 40V, Negative-QTOF | splash10-009l-6960000000-eaa8b3168b3a0761d0fe | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-Hydroxy-5,7-dimethoxyflavan 10V, Positive-QTOF | splash10-000i-0090000000-7fee4acae80b64aaff8b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-Hydroxy-5,7-dimethoxyflavan 20V, Positive-QTOF | splash10-000i-0290000000-5df73aec2bec08e19854 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-Hydroxy-5,7-dimethoxyflavan 40V, Positive-QTOF | splash10-0a59-2690000000-736ac4f6f27c6efe5141 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-Hydroxy-5,7-dimethoxyflavan 10V, Negative-QTOF | splash10-000i-0090000000-c59baab3803f14be8c48 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-Hydroxy-5,7-dimethoxyflavan 20V, Negative-QTOF | splash10-0fri-0190000000-95156cbf6162d3c64b6a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-Hydroxy-5,7-dimethoxyflavan 40V, Negative-QTOF | splash10-0f76-3490000000-b31c301ed285fb8a0971 | 2021-09-24 | 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 | FDB001961 |
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KNApSAcK ID | C00008755 |
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Chemspider ID | 10290093 |
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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 | 14137568 |
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PDB ID | Not Available |
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ChEBI ID | 174739 |
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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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