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 | FDB018252 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Prunetinoside |
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Description | Prunetinoside is a member of the class of compounds known as isoflavonoid o-glycosides. Isoflavonoid o-glycosides are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. Prunetinoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Prunetinoside can be found in sour cherry, which makes prunetinoside a potential biomarker for the consumption of this food product. |
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CAS Number | 89595-66-4 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C22H22O10 |
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IUPAC name | 3-(4-hydroxyphenyl)-7-methoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one |
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InChI Identifier | InChI=1S/C22H22O10/c1-29-12-6-14-17(18(25)13(9-30-14)10-2-4-11(24)5-3-10)15(7-12)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3 |
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InChI Key | AJAGLPDYKVWJQE-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(=O)C(=COC2=C1)C1=CC=C(O)C=C1 |
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Average Molecular Weight | 446.4041 |
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Monoisotopic Molecular Weight | 446.121296924 |
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Classification |
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Description | Belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Isoflavonoids |
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Sub Class | Isoflavonoid O-glycosides |
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Direct Parent | Isoflavonoid O-glycosides |
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Alternative Parents | |
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Substituents | - Isoflavonoid-5-o-glycoside
- Isoflavonoid o-glycoside
- 7-o-methylisoflavone
- Isoflavone
- Phenolic glycoside
- Hexose monosaccharide
- O-glycosyl compound
- Chromone
- Glycosyl compound
- Benzopyran
- 1-benzopyran
- Anisole
- Pyranone
- Phenol
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Monosaccharide
- Pyran
- Monocyclic benzene moiety
- Oxane
- Benzenoid
- Heteroaromatic compound
- Vinylogous ester
- Secondary alcohol
- Acetal
- Ether
- Organoheterocyclic compound
- Oxacycle
- Polyol
- Primary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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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Ontology | No ontology term |
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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 | 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 | splash10-000j-0190800000-249e2d544a0de54f4b13 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0090100000-4fd55e15b63821ccab6d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052r-2390000000-0a2e1565f8c157f3f520 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000t-1151900000-6c55c810d873f846a04b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-1091200000-b2cd9a8de89f6c6bd859 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0f89-3290000000-b9ca3da93178882829f3 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0090400000-c5ba51c1c6d5f27590c7 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0090000000-72241a8c1b8eda8894c8 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-4190000000-1a26cfcac25a3fc204a4 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0030900000-f4dc5f51b3a782d92e03 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-1092200000-2d848bf2e84be2ee480d | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0fc9-1091000000-9f4f253abf5960e16c6b | 2021-10-21 | 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 | 184974 |
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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 | HGS77-A:LHT19-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 | C00010167 |
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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 | — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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