Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:14:55 UTC |
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Update date | 2019-11-26 03:18:43 UTC |
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Primary ID | FDB020278 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 4',5,6-Trimethylscutellarein 7-glucoside |
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Description | 4',5,6-Trimethylscutellarein 7-glucoside belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. 4',5,6-Trimethylscutellarein 7-glucoside has been detected, but not quantified in, fruits. This could make 4',5,6-trimethylscutellarein 7-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4',5,6-Trimethylscutellarein 7-glucoside. |
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CAS Number | 17680-85-2 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C24H26O11 |
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IUPAC name | 5,6-dimethoxy-2-(4-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one |
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InChI Identifier | InChI=1S/C24H26O11/c1-30-12-6-4-11(5-7-12)14-8-13(26)18-15(33-14)9-16(22(31-2)23(18)32-3)34-24-21(29)20(28)19(27)17(10-25)35-24/h4-9,17,19-21,24-25,27-29H,10H2,1-3H3 |
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InChI Key | GCAYMASOWMSYII-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1 |
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Average Molecular Weight | 490.4566 |
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Monoisotopic Molecular Weight | 490.147511674 |
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Classification |
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Description | Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Anthracenes |
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Sub Class | Anthraquinones |
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Direct Parent | Anthraquinones |
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Alternative Parents | |
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Substituents | - 9,10-anthraquinone
- Anthraquinone
- Phenolic glycoside
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Anisole
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Oxane
- Monosaccharide
- Vinylogous acid
- Secondary alcohol
- Ketone
- Acetal
- Oxacycle
- Ether
- Organoheterocyclic compound
- Polyol
- Alcohol
- Organic oxygen compound
- Organic oxide
- Primary alcohol
- Hydrocarbon derivative
- 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 | 4',5,6-Trimethylscutellarein 7-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-05fr-9303700000-f25718d4f0c9bd115b8a | Spectrum | Predicted GC-MS | 4',5,6-Trimethylscutellarein 7-glucoside, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-06fr-5443039000-7aed76a02841c8ecc2f4 | Spectrum | Predicted GC-MS | 4',5,6-Trimethylscutellarein 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 | splash10-0203-0009700000-f4ddfab38a22a881905c | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01t9-0109000000-c437535a632e0f070669 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03fr-2469000000-364022ff551a678fa301 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-002r-1205900000-bad9e951c87b6bd792d2 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01t9-1109300000-df31ddff0b33e11b1913 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03fr-3249000000-f6f874bdabe06b950efe | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0000900000-17ff811044a5a7c5a88e | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0000900000-82bd97dfbca5a770a7c8 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01p9-0041900000-e1642d3ecb8f641aba38 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0000900000-518f99accdb752528084 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-0000900000-ba421753c8be881dc846 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-0001900000-7fa2ddc8df0b365f8561 | 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 | HMDB40512 |
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CRC / DFC (Dictionary of Food Compounds) ID | CLX81-C:MNC19-I |
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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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