Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:15:12 UTC |
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Update date | 2019-11-26 03:19:19 UTC |
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Primary ID | FDB020695 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose |
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Description | 1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose belongs to the class of organic compounds known as hydroxycinnamic acid glycosides. These are glycosylated hydoxycinnamic acids derivatives. 1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose has been detected, but not quantified in, several different foods, such as herbs and spices, black tea, red tea, teas (Camellia sinensis), and herbal tea. This could make 1-O-2'-hydroxy-4'-methoxycinnamoyl-b-D-glucose a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose. |
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CAS Number | 145227-80-1 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C16H20O9 |
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IUPAC name | 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(2-hydroxy-4-methoxyphenyl)prop-2-enoate |
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InChI Identifier | InChI=1S/C16H20O9/c1-23-9-4-2-8(10(18)6-9)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+ |
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InChI Key | VUSUWXXWRAWGIH-HWKANZROSA-N |
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Isomeric SMILES | COC1=CC(O)=C(\C=C\C(=O)OC2OC(CO)C(O)C(O)C2O)C=C1 |
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Average Molecular Weight | 356.3246 |
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Monoisotopic Molecular Weight | 356.110732238 |
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Classification |
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Description | Belongs to the class of organic compounds known as hydroxycinnamic acid glycosides. These are glycosylated hydoxycinnamic acids derivatives. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Cinnamic acids and derivatives |
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Sub Class | Hydroxycinnamic acids and derivatives |
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Direct Parent | Hydroxycinnamic acid glycosides |
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Alternative Parents | |
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Substituents | - Hydroxycinnamic acid glycoside
- O-cinnamoyl glycoside
- Hexose monosaccharide
- Hydroxycinnamic acid
- Cinnamic acid ester
- Methoxyphenol
- Phenoxy compound
- Anisole
- Phenol ether
- Methoxybenzene
- Styrene
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- Fatty acid ester
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Oxane
- Benzenoid
- Monosaccharide
- Fatty acyl
- Monocyclic benzene moiety
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Secondary alcohol
- Carboxylic acid ester
- Polyol
- Oxacycle
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Carboxylic acid derivative
- Acetal
- Ether
- Primary alcohol
- Alcohol
- Carbonyl group
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 |
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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 | 1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0kii-9723000000-ab0dd943ebf363c0e185 | Spectrum | Predicted GC-MS | 1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0059-2273029000-37278f414f96ef31c403 | Spectrum | Predicted GC-MS | 1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose, 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 | splash10-06tk-0902000000-c516fe75ac5d15858561 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-002k-1900000000-bd6a50a0d9b904f188c9 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000b-4900000000-26657609b9c041eb8e4b | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0902000000-339aaee0cfdd4abb8a57 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01tc-2900000000-94edb82292329dba706a | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-5900000000-145ed16775c05f9c7f72 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0900000000-969167d17423b510e29d | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-056s-1900000000-cf7bb93dde67aad26f3e | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0535-4901000000-9d2c913c9e2a2e0f6a50 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0bvj-0906000000-83019ded77c4cab2c599 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0900000000-6f1c860dc30cad2d08c9 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-059m-3921000000-87519be2363bde12d640 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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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 | HMDB40866 |
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CRC / DFC (Dictionary of Food Compounds) ID | KKL05-D:MWX06-O |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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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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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 | |
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