Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:04:36 UTC |
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Update date | 2020-02-24 19:10:08 UTC |
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Primary ID | FDB000512 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Cycloalliin |
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Description | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone. 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one has been detected, but not quantified in, flaxseeds. This could make 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one a potential biomarker for the consumption of these foods. |
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CAS Number | 455-41-4 |
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Structure | |
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Synonyms | Synonym | Source |
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3-Methyl-1,4-thiazane-5-carboxylic acid-1-oxide | HMDB | 5-Methyl-3-thiomorpholinecarboxylic acid 1-oxide, 9ci | HMDB | Cycloallin | HMDB | 5-Methyl-1-oxo-1λ⁴-thiomorpholine-3-carboxylate | Generator | Cycloalliin | MeSH | 5-Methyl-3-thiomorpholinecarboxylic acid 1-oxide, 9CI | db_source |
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Predicted Properties | |
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Chemical Formula | C6H11NO3S |
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IUPAC name | 5-methyl-1-oxo-1λ⁴-thiomorpholine-3-carboxylic acid |
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InChI Identifier | InChI=1S/C6H11NO3S/c1-4-2-11(10)3-5(7-4)6(8)9/h4-5,7H,2-3H2,1H3,(H,8,9) |
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InChI Key | JYMHODZXTIGVPA-UHFFFAOYSA-N |
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Isomeric SMILES | CC1CS(=O)CC(N1)C(O)=O |
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Average Molecular Weight | 177.221 |
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Monoisotopic Molecular Weight | 177.045963913 |
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Classification |
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Description | Belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 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 8-C-glycosides |
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Alternative Parents | |
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Substituents | - Flavonoid-8-c-glycoside
- Hydroxyflavonoid
- 3'-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Flavone
- Phenolic glycoside
- Hexose monosaccharide
- Glycosyl compound
- C-glycosyl compound
- Chromone
- 1-benzopyran
- Benzopyran
- Catechol
- Phenol
- Pyranone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- Benzenoid
- Pyran
- Monosaccharide
- Oxane
- Vinylogous acid
- Heteroaromatic compound
- Secondary alcohol
- Ether
- Dialkyl ether
- Organoheterocyclic compound
- Oxacycle
- Polyol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Primary alcohol
- 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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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 40.66%; H 6.26%; N 7.90%; O 27.08%; S 18.09% | DFC |
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Melting Point | Not Available | |
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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 | [a]20D -17.4 (H2O) | DFC |
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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 | Cycloalliin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9300000000-c19fb58b8de9b4610c82 | Spectrum | Predicted GC-MS | Cycloalliin, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00el-9300000000-5b90c0be83f8decf8a0b | Spectrum | Predicted GC-MS | Cycloalliin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Cycloalliin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Cycloalliin, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Cycloalliin, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Cycloalliin, TBDMS_1_2, 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 | splash10-004i-0900000000-da896183c9bf8df450df | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01sl-8900000000-682ada8684b8090f3276 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9200000000-1b42ba22c9af8fcd4eb4 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01t9-2900000000-fe357d631947ab91f41f | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9200000000-efc045a11871e7c316e9 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-9300000000-7515b0068f427240f60f | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0900000000-cb152457ebfe3e0f4d46 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03n9-4900000000-f23b089a2c4aef2574dd | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03kc-9200000000-bdeea7b8047cc9c02662 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0900000000-74647462bbc23f49b635 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-9500000000-2bb2019b64d2851923a6 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03el-9000000000-f4d852c7a488a1d50b37 | Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 19100864 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 12305351 |
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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 | HMDB29417 |
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CRC / DFC (Dictionary of Food Compounds) ID | BDB27-V:BDB27-V |
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EAFUS ID | Not Available |
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Dr. Duke ID | CYCLOALLIIN |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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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 | |
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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).
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