Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:11:54 UTC |
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Update date | 2019-11-26 03:11:47 UTC |
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Primary ID | FDB015536 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 7-Methylchrysin |
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Description | 7-methylchrysin, also known as 5-hydroxy-7-methoxyflavone or techtochrysin, is a member of the class of compounds known as 7-o-methylated flavonoids. 7-o-methylated flavonoids are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, 7-methylchrysin is considered to be a flavonoid lipid molecule. 7-methylchrysin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 7-methylchrysin can be found in pine nut, prunus (cherry, plum), sour cherry, and sweet cherry, which makes 7-methylchrysin a potential biomarker for the consumption of these food products. |
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CAS Number | 520-28-5 |
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Structure | |
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Synonyms | Synonym | Source |
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5-Hydroxy-7-methoxyflavone | ChEBI | Techtochrysin | Kegg | 4H-1-Benzopyran-4-one, 5-hydroxy-7-methoxy-2-phenyl- (9CI) | biospider | 5-Hydroxy-7-methoxy-2-phenyl-4H-chromen-4-one | biospider | 5-Hydroxy-7-methoxy-2-phenyl-chromen-4-one | biospider | 7-Methoxy-5-hydroxyflavone | biospider | 7-Methylchrysin | manual | Tectochrysin | db_source |
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Predicted Properties | |
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Chemical Formula | C16H12O4 |
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IUPAC name | 5-hydroxy-7-methoxy-2-phenyl-4H-chromen-4-one |
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InChI Identifier | InChI=1S/C16H12O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-9,17H,1H3 |
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InChI Key | IRZVHDLBAYNPCT-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1 |
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Average Molecular Weight | 268.2641 |
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Monoisotopic Molecular Weight | 268.073558872 |
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Classification |
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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
- 5-hydroxyflavonoid
- Flavone
- Hydroxyflavonoid
- Chromone
- Benzopyran
- 1-benzopyran
- Anisole
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Pyranone
- Monocyclic benzene moiety
- Pyran
- Benzenoid
- Heteroaromatic compound
- Vinylogous acid
- Oxacycle
- Ether
- Organoheterocyclic compound
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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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Ontology | No ontology term |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 71.64%; H 4.51%; O 23.86% | DFC |
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Melting Point | Mp 163° | DFC |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | 389 () (MeOH-NaOH) (Berdy) | DFC |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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EI-MS | Mass Spectrum (Electron Ionization) | splash10-014i-2490000000-bcfe0dbcc5668407bed3 | Spectrum | Predicted GC-MS | 7-Methylchrysin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0uxr-0970000000-2bea4a5032f14f916123 | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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MS/MS | LC-MS/MS Spectrum - ESI-TOF 10V, Negative | splash10-00n0-0900000000-317267c2e005616454de | Spectrum | MS/MS | LC-MS/MS Spectrum - ESI-TOF 30V, Negative | splash10-00n0-0900000000-317267c2e005616454de | Spectrum | MS/MS | LC-MS/MS Spectrum - ESI-TOF 20V, Negative | splash10-00n0-0900000000-317267c2e005616454de | Spectrum | MS/MS | LC-MS/MS Spectrum - ESI-TOF , Negative | splash10-0a4i-0040090010-e8e129c134ca3ac3aaee | Spectrum | MS/MS | LC-MS/MS Spectrum - ESI-TOF 10V, Negative | splash10-066r-0090050000-7d2f57f39c92f3d1078f | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0090000000-2197c4971dbd1accaf3e | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0090000000-a89fac898888a3274d66 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uy0-4950000000-fc306f9b8a3f33de33b5 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0090000000-1109ff52ab7af096cbde | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0090000000-cbb17bea175e767a5a7e | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0uy1-3960000000-e9bca8437418c669666f | Spectrum |
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NMR | |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C11621 |
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Pubchem Compound ID | 5281954 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | KDC55-C:KDC58-F |
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EAFUS ID | Not Available |
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Dr. Duke ID | TECTOCHRYSIN |
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BIGG ID | Not Available |
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KNApSAcK ID | C00003795 |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | 5-Hydroxy-7-methoxyflavone |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181. — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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