Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:22 UTC |
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Update date | 2020-02-24 19:10:30 UTC |
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Primary ID | FDB002429 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Tricin 7-glucoside |
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Description | Tricin 7-glucoside, also known as glucotricin, belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Tricin 7-glucoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Tricin 7-glucoside has been detected, but not quantified in, several different foods, such as oats, wheats, teffs, millets, and barley. This could make tricin 7-glucoside a potential biomarker for the consumption of these foods. |
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CAS Number | 32769-01-0 |
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Structure | |
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Synonyms | Synonym | Source |
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2,4-Dichloro-6-(O-chlorophenoxy)-S-triazine | HMDB | Glucotricin | HMDB | Tricin 7-O-glucoside | HMDB | 2,4-dichloro-6-(o-chlorophenoxy)-s-triazine | biospider | Tricin 7-glucoside | db_source |
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Predicted Properties | |
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Chemical Formula | C23H24O12 |
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IUPAC name | 5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one |
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InChI Identifier | InChI=1S/C23H24O12/c1-31-15-3-9(4-16(32-2)19(15)27)13-7-12(26)18-11(25)5-10(6-14(18)34-13)33-23-22(30)21(29)20(28)17(8-24)35-23/h3-7,17,20-25,27-30H,8H2,1-2H3 |
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InChI Key | JGXFMIJHKASCIZ-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1 |
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Average Molecular Weight | 492.4295 |
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Monoisotopic Molecular Weight | 492.126776232 |
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Classification |
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Description | Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Coumarins and derivatives |
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Sub Class | Not Available |
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Direct Parent | Coumarins and derivatives |
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Alternative Parents | |
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Substituents | - Coumarin
- Benzopyran
- 1-benzopyran
- Anisole
- Styrene
- Alkyl aryl ether
- Pyranone
- Pyran
- Benzenoid
- Heteroaromatic compound
- Lactone
- 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 | Not Available |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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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 56.10%; H 4.91%; O 38.99% | DFC |
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Melting Point | Mp 240-241° (anhyd.) | 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 | Not Available | |
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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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Predicted GC-MS | Tricin 7-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-074i-9302800000-8787893ff67454b47a93 | Spectrum | Predicted GC-MS | Tricin 7-glucoside, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-7400029000-79c6f797977e1f7d3641 | 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 | splash10-001l-0109800000-9eb86ef8ea66b8eca1b7 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0009100000-b639f301695ac0a300ab | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0159-2219000000-5c6265f124974f4eca81 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-002f-1105900000-5085f44a20dbdaed3b33 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01t9-1019300000-88eed1c804aaf2ffe193 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03fr-2029000000-7c31b0d609137c8e64ed | Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 15973419 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 35627 |
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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 | HMDB30553 |
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CRC / DFC (Dictionary of Food Compounds) ID | CLT97-R:CLT07-Q |
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EAFUS ID | Not Available |
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Dr. Duke ID | GLUCOTRICIN|TRICIN-7-O-BETA-D-GLUCOSIDE |
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BIGG ID | Not Available |
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KNApSAcK ID | C00004444 |
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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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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 | — 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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