Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:13:36 UTC |
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Update date | 2019-11-26 03:15:55 UTC |
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Primary ID | FDB018254 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 3',8-Dimethoxyapigenin 7-glucoside |
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Description | 3',8-Dimethoxyapigenin 7-glucoside belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. 3',8-Dimethoxyapigenin 7-glucoside has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make 3',8-dimethoxyapigenin 7-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3',8-Dimethoxyapigenin 7-glucoside. |
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CAS Number | 135043-85-5 |
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Structure | |
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Synonyms | |
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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-methoxyphenyl)-8-methoxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one |
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InChI Identifier | InChI=1S/C23H24O12/c1-31-14-5-9(3-4-10(14)25)13-6-11(26)17-12(27)7-15(21(32-2)22(17)33-13)34-23-20(30)19(29)18(28)16(8-24)35-23/h3-7,16,18-20,23-25,27-30H,8H2,1-2H3 |
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InChI Key | XXUHDKDDHQURGH-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C(OC)=C(OC1OC(CO)C(O)C(O)C1O)C=C2O |
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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 flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. |
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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-7-O-glycosides |
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Alternative Parents | |
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Substituents | - Flavonoid-7-o-glycoside
- 3p-methoxyflavonoid-skeleton
- 8-methoxyflavonoid-skeleton
- Hydroxyflavonoid
- Flavone
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- Phenolic glycoside
- Hexose monosaccharide
- Chromone
- Glycosyl compound
- O-glycosyl compound
- Benzopyran
- 1-benzopyran
- Methoxyphenol
- Anisole
- Phenoxy compound
- Phenol ether
- Methoxybenzene
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Pyran
- Oxane
- Monosaccharide
- Vinylogous acid
- Heteroaromatic compound
- Secondary alcohol
- Ether
- Organoheterocyclic compound
- Oxacycle
- Polyol
- Acetal
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- Primary alcohol
- Organooxygen compound
- 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 |
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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 | 3',8-Dimethoxyapigenin 7-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-074i-9302800000-e48fb4cf2805e2738354 | Spectrum | Predicted GC-MS | 3',8-Dimethoxyapigenin 7-glucoside, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-7400029000-5fcd85e430fa037cec5f | Spectrum | Predicted GC-MS | 3',8-Dimethoxyapigenin 7-glucoside, 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 | splash10-001l-0109600000-9ba93c12f6e5899e583b | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0009100000-754a3963a552269cfb07 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-1219000000-5f48faf00e2b1114824d | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-002f-1205900000-ee27c9bbf700da49cb72 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03fr-1119300000-ef6831a3d03e2b5a2f02 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03di-2029000000-783de28f58f95717658d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001l-0009400000-be579c232234ba9f5c1f | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0009100000-e86b953a94613e5b6677 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-0009000000-6e7c1f722f7f2751ab68 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0000900000-612323284da31696a3e0 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-002f-0005900000-8acfaca492d0190ca324 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-0009100000-36bdf22b25605be32227 | 2021-09-22 | 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 | HMDB38825 |
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CRC / DFC (Dictionary of Food Compounds) ID | CNL34-W:LHT44-S |
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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 | C00004436 |
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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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