Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:12:27 UTC |
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Update date | 2019-11-26 03:13:17 UTC |
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Primary ID | FDB016466 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Maysin |
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Description | Maysin belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Maysin is an extremely weak basic (essentially neutral) compound (based on its pKa). Maysin has been detected, but not quantified in, cereals and cereal products and corns. This could make maysin a potential biomarker for the consumption of these foods. |
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CAS Number | 70255-49-1 |
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Structure | |
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Synonyms | Synonym | Source |
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2,6-Anhydro-1-deoxy-5-O-(6-deoxy-a-L-mannopyranosyl)-6-C-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-6-yl]-xylo-3-hexulose, 9ci | HMDB | 3',4',5,7-Tetrahydroxy-6-[a-L-rhamnopyranosyl(1->2)-2,6-anhydro-1-deoxy-xylo-3-hexulopyranosyl]flavone | HMDB | Maysin | MeSH | 2,6-Anhydro-1-deoxy-5-O-(6-deoxy-a-L-mannopyranosyl)-6-C-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-6-yl]-xylo-3-hexulose, 9CI | db_source |
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Predicted Properties | |
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Chemical Formula | C27H28O14 |
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IUPAC name | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-{4-hydroxy-6-methyl-5-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}-4H-chromen-4-one |
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InChI Identifier | InChI=1S/C27H28O14/c1-8-20(33)23(36)26(41-27-24(37)22(35)19(32)9(2)39-27)25(38-8)18-14(31)7-16-17(21(18)34)13(30)6-15(40-16)10-3-4-11(28)12(29)5-10/h3-9,19,22-29,31-32,34-37H,1-2H3 |
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InChI Key | GKLSYIMLZDYQBJ-UHFFFAOYSA-N |
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Isomeric SMILES | CC1OC(OC2C(O)C(=O)C(C)OC2C2=C(O)C=C3OC(=CC(=O)C3=C2O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O |
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Average Molecular Weight | 576.5028 |
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Monoisotopic Molecular Weight | 576.147905604 |
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Classification |
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Description | belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one 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 | Flavonoid glycosides |
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Direct Parent | Flavonoid C-glycosides |
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Alternative Parents | |
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Substituents | - Flavonoid c-glycoside
- 3'-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Flavone
- Hydroxyflavonoid
- Chromone
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- Benzopyran
- 1-benzopyran
- Catechol
- Pyranone
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Pyran
- Oxane
- Benzenoid
- Monocyclic benzene moiety
- Vinylogous acid
- Heteroaromatic compound
- Secondary alcohol
- Ketone
- Cyclic ketone
- Polyol
- Acetal
- Organoheterocyclic compound
- Ether
- Oxacycle
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organooxygen compound
- Alcohol
- 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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Role | Biological role: |
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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 56.25%; H 4.90%; O 38.85% | DFC |
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Melting Point | Mp ca. 225° dec. | 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 | 352 (e 14450) (MeOH) (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 | Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0002-4254390000-7ff66a29f629e5ee7457 | JSpectraViewer | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive | splash10-05gj-9222115000-b77c128c29f0a9a2751b | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0560-0100970000-65da10d49c99bbc0fb7b | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01q9-0311900000-52e6ba6a7af65b86718b | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03dj-1549300000-a79d22b4abb801f995c0 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-2211690000-1385e6e4fcd37855a341 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-06vi-3615920000-fe223d712d7bf8b7b43b | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-06tf-9815200000-b14173673145a7311e23 | JSpectraViewer |
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External Links |
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ChemSpider ID | 168627 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 194340 |
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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 | HMDB37419 |
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CRC / DFC (Dictionary of Food Compounds) ID | KRG66-U:KRG66-U |
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EAFUS ID | Not Available |
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Dr. Duke ID | MAYSIN |
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BIGG ID | Not Available |
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KNApSAcK ID | C00006390 |
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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 | Descriptor | ID | Definition | Reference |
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juvabional | | | DUKE | larvistat | | | DUKE | pesticide | 25944 | Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. | DUKE |
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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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