Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:12:22 UTC |
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Update date | 2019-11-26 03:13:04 UTC |
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Primary ID | FDB016339 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 2'-Methylisoliquiritigenin |
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Description | 2'-O-Methylisoliquiritigenin, also known as 4,4'-dihydroxy-2'-methoxychalcone, belongs to the class of organic compounds known as cinnamylphenols. These are organic compounds containing the 1,3-diphenylpropene moiety with one benzene ring bearing one or more hydroxyl groups. Thus, 2'-O-methylisoliquiritigenin is considered to be a flavonoid. 2'-O-Methylisoliquiritigenin has been detected, but not quantified in, common peas (Pisum sativum) and pulses. This could make 2'-O-methylisoliquiritigenin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2'-O-Methylisoliquiritigenin. |
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CAS Number | 51828-10-5 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C16H14O4 |
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IUPAC name | (2E)-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one |
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InChI Identifier | InChI=1S/C16H14O4/c1-20-16-10-13(18)7-8-14(16)15(19)9-4-11-2-5-12(17)6-3-11/h2-10,17-18H,1H3/b9-4+ |
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InChI Key | PACBGANPVNHGNP-RUDMXATFSA-N |
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Isomeric SMILES | COC1=C(C=CC(O)=C1)C(=O)\C=C\C1=CC=C(O)C=C1 |
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Average Molecular Weight | 270.28 |
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Monoisotopic Molecular Weight | 270.089208936 |
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Classification |
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Description | Belongs to the class of organic compounds known as cinnamylphenols. These are organic compounds containing the 1,3-diphenylpropene moiety with one benzene ring bearing one or more hydroxyl groups. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Linear 1,3-diarylpropanoids |
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Sub Class | Cinnamylphenols |
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Direct Parent | Cinnamylphenols |
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Alternative Parents | |
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Substituents | - Cinnamylphenol
- Hydroxycinnamic acid or derivatives
- Methoxyphenol
- Phenoxy compound
- Anisole
- Methoxybenzene
- Benzoyl
- Aryl ketone
- Styrene
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Acryloyl-group
- Alpha,beta-unsaturated ketone
- Enone
- Ketone
- Ether
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Route of exposure: Biological location: Source: |
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Role | Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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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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Predicted GC-MS | 2'-Methylisoliquiritigenin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0zfr-0970000000-da53691eb80b42283f35 | Spectrum | Predicted GC-MS | 2'-Methylisoliquiritigenin, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-006y-1249200000-6f33947cad76377fa989 | Spectrum | Predicted GC-MS | 2'-Methylisoliquiritigenin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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MS/MS | LC-MS/MS Spectrum - , positive | splash10-00di-0920000000-08ee4123d744fbaeb767 | 2017-09-14 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0290000000-d7f4f496b64c815f02c8 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0uka-0960000000-a4e95566966f0337e292 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01ba-4910000000-eeafd6d970e54ae279b4 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0290000000-c4e9856285707151c722 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0590000000-2242dd1e9b5a297c52a9 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-06dr-5920000000-82cb523aefcbbfa3c088 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0090000000-3a2225995fb790b444d8 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0f6t-0910000000-cc4740823efa036a9fa5 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ldi-2910000000-2eeebb03ff944c10ad39 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0290000000-aa85c230448d752d6795 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014s-0920000000-3a2b8141d088f42fa276 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-2960000000-a78eb0f3f2dfc5c55be9 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 4477932 |
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ChEMBL ID | CHEMBL253777 |
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KEGG Compound ID | C15531 |
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Pubchem Compound ID | 5319688 |
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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 | HMDB37319 |
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CRC / DFC (Dictionary of Food Compounds) ID | KQQ39-F:KQQ48-H |
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EAFUS ID | Not Available |
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Dr. Duke ID | 4,4'-DIHYDROXY-2'-METHOXY-CHALCONE |
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BIGG ID | Not Available |
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KNApSAcK ID | C00006927 |
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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 | Not Available |
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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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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.
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