Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:53 UTC |
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Update date | 2019-11-26 03:09:01 UTC |
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Primary ID | FDB013764 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Citrunobin |
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Description | Citrunobin belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position. Thus, citrunobin is considered to be a flavonoid. Citrunobin has been detected, but not quantified in, citrus and sweet oranges (Citrus sinensis). This could make citrunobin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Citrunobin. |
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CAS Number | 126026-23-1 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C21H20O5 |
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IUPAC name | (2E)-1-(7-hydroxy-5-methoxy-2,2-dimethyl-2H-chromen-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one |
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InChI Identifier | InChI=1S/C21H20O5/c1-21(2)11-10-15-18(25-3)12-17(24)19(20(15)26-21)16(23)9-6-13-4-7-14(22)8-5-13/h4-12,22,24H,1-3H3/b9-6+ |
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InChI Key | RPGWAGOTDRYEAD-RMKNXTFCSA-N |
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Isomeric SMILES | COC1=C2C=CC(C)(C)OC2=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C1 |
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Average Molecular Weight | 352.3805 |
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Monoisotopic Molecular Weight | 352.13107375 |
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Classification |
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Description | Belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position. |
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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 | Chalcones and dihydrochalcones |
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Direct Parent | 2'-Hydroxychalcones |
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Alternative Parents | |
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Substituents | - 2'-hydroxychalcone
- Hydroxycinnamic acid or derivatives
- 2,2-dimethyl-1-benzopyran
- Benzopyran
- 1-benzopyran
- Anisole
- Styrene
- Aryl ketone
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Acryloyl-group
- Enone
- Vinylogous acid
- Alpha,beta-unsaturated ketone
- Ketone
- Organoheterocyclic compound
- Ether
- Oxacycle
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- 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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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 | Citrunobin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0019-0539000000-45344f3e26c3f27f28c8 | Spectrum | Predicted GC-MS | Citrunobin, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00si-2124900000-09a322a5816f54cca540 | Spectrum | Predicted GC-MS | Citrunobin, 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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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0019000000-54df904dd8b0ba443683 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0uej-1489000000-8fb8ff7727320f1d04c6 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-4940000000-442c7d5abd3c42a88951 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0139000000-c3a80286a0b15246e6e0 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0pb9-0696000000-182e0e99aa4a74479531 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-015i-0971000000-dd9b4aa1cd57c31d9080 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0019000000-aef0c8bb9eddc1b1db0d | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-100r-0139000000-e1b5ffeeb29c4274b396 | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-3924000000-3c40558166dfabe3a86a | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0009000000-5b03a45bfabd225b6c20 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0191000000-ebc78f4955c7965feae1 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00ou-3962000000-05c300f2c9eadd69f5e9 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 24846002 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 14542258 |
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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 | HMDB35129 |
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CRC / DFC (Dictionary of Food Compounds) ID | JGW63-J:JGW63-J |
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EAFUS ID | Not Available |
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Dr. Duke ID | CITRUNOBIN |
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BIGG ID | Not Available |
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KNApSAcK ID | C00007098 |
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004). — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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