Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:24 UTC |
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Update date | 2019-11-26 02:57:32 UTC |
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Primary ID | FDB002502 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Vitexin 7-glucoside |
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Description | Vitexin 7-glucoside is a member of the class of compounds known as flavonoid-7-o-glycosides. Flavonoid-7-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Vitexin 7-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Vitexin 7-glucoside can be found in barley and fenugreek, which makes vitexin 7-glucoside a potential biomarker for the consumption of these food products. |
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CAS Number | 35109-95-6 |
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Structure | |
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Synonyms | Synonym | Source |
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Not Available | Not Available |
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Predicted Properties | Not Available |
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Chemical Formula | C27H30O15 |
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IUPAC name | |
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InChI Identifier | InChI=1S/C27H30O15/c28-7-15-19(33)21(35)23(37)26(40-15)18-14(41-27-24(38)22(36)20(34)16(8-29)42-27)6-12(32)17-11(31)5-13(39-25(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-24,26-30,32-38H,7-8H2 |
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InChI Key | HHRPSKAYQPDDGQ-UHFFFAOYSA-N |
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Isomeric SMILES | OCC1OC(OC2=C(C3OC(CO)C(O)C(O)C3O)C3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C=C2)C(O)C(O)C1O |
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Average Molecular Weight | 594.5181 |
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Monoisotopic Molecular Weight | 594.15847029 |
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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
- Flavonoid c-glycoside
- Flavonoid-8-c-glycoside
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- Hydroxyflavonoid
- Flavone
- Phenolic glycoside
- O-glycosyl compound
- C-glycosyl compound
- Chromone
- Glycosyl compound
- Benzopyran
- 1-benzopyran
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Pyranone
- Monocyclic benzene moiety
- Benzenoid
- Monosaccharide
- Pyran
- Oxane
- Vinylogous acid
- Heteroaromatic compound
- Secondary alcohol
- Acetal
- Organoheterocyclic compound
- Ether
- Dialkyl ether
- Oxacycle
- Polyol
- Organic oxide
- Hydrocarbon derivative
- Organic oxygen compound
- Alcohol
- Organooxygen compound
- Primary 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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Ontology | No ontology term |
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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 54.55%; H 5.09%; O 40.37% | DFC |
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Melting Point | Mp 242-243° | 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 | 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 | Not Available |
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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 | splash10-00o1-0000970000-880c1ae22e491f5e93af | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0159-0100910000-ee785ff5e5fefd9a3cb2 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-029t-1175910000-1aa0720304da2a5cfae9 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0000590000-3eb2e013953b0c19605f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01x3-2203940000-6d979863ee2e582431dc | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01qd-4129800000-31abea2520e328df4793 | 2016-08-03 | 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 | 11972297 |
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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 | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | CMC90-K:CMC97-R |
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EAFUS ID | Not Available |
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Dr. Duke ID | VITEXIN-7-O-BETA-D-GLUCOSIDE|VITEXIN-7-O-BETA-D-DIGLUCOSIDE|VITEXIN-7-GLUCOSIDE |
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BIGG ID | Not Available |
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KNApSAcK ID | C00006215 |
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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 | 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 | — 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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