Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:39:31 UTC |
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Update Date | 2022-03-07 02:52:44 UTC |
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HMDB ID | HMDB0030869 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Wistin |
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Description | Wistin 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. Wistin has been detected, but not quantified in, alfalfas (Medicago sativa) and pulses. This could make wistin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Wistin. |
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Structure | COC1=CC=C(C=C1)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=C(OC)C=C2C1=O InChI=1S/C23H24O10/c1-29-12-5-3-11(4-6-12)14-10-31-15-8-17(16(30-2)7-13(15)19(14)25)32-23-22(28)21(27)20(26)18(9-24)33-23/h3-8,10,18,20-24,26-28H,9H2,1-2H3 |
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Synonyms | Value | Source |
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Afrormosin 7-O-glucoside | HMDB |
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Chemical Formula | C23H24O10 |
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Average Molecular Weight | 460.4307 |
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Monoisotopic Molecular Weight | 460.136946988 |
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IUPAC Name | 6-methoxy-3-(4-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one |
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Traditional Name | 6-methoxy-3-(4-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one |
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CAS Registry Number | 19046-26-5 |
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SMILES | COC1=CC=C(C=C1)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=C(OC)C=C2C1=O |
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InChI Identifier | InChI=1S/C23H24O10/c1-29-12-5-3-11(4-6-12)14-10-31-15-8-17(16(30-2)7-13(15)19(14)25)32-23-22(28)21(27)20(26)18(9-24)33-23/h3-8,10,18,20-24,26-28H,9H2,1-2H3 |
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InChI Key | YLYJXNTZVUEFJZ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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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-7-o-glycoside
- Isoflavonoid o-glycoside
- 4p-o-methylisoflavone
- Isoflavone
- Phenolic glycoside
- Hexose monosaccharide
- O-glycosyl compound
- Glycosyl compound
- Chromone
- Benzopyran
- 1-benzopyran
- Phenoxy compound
- Methoxybenzene
- Phenol ether
- Anisole
- Pyranone
- Alkyl aryl ether
- Pyran
- Monocyclic benzene moiety
- Oxane
- Monosaccharide
- Benzenoid
- Heteroaromatic compound
- Secondary alcohol
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Ether
- Polyol
- Organic oxygen compound
- Alcohol
- Primary alcohol
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 209 - 210 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Wistin,1TMS,isomer #1 | COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C(OC)C=C3C2=O)C=C1 | 4195.9 | Semi standard non polar | 33892256 | Wistin,1TMS,isomer #2 | COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C(OC)C=C3C2=O)C=C1 | 4153.2 | Semi standard non polar | 33892256 | Wistin,1TMS,isomer #3 | COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(OC)C=C3C2=O)C=C1 | 4141.3 | Semi standard non polar | 33892256 | Wistin,1TMS,isomer #4 | COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1 | 4160.7 | Semi standard non polar | 33892256 | Wistin,2TMS,isomer #1 | COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C(OC)C=C3C2=O)C=C1 | 3998.3 | Semi standard non polar | 33892256 | Wistin,2TMS,isomer #2 | COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C(OC)C=C3C2=O)C=C1 | 3972.8 | Semi standard non polar | 33892256 | Wistin,2TMS,isomer #3 | COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1 | 4003.5 | Semi standard non polar | 33892256 | Wistin,2TMS,isomer #4 | COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(OC)C=C3C2=O)C=C1 | 3948.9 | Semi standard non polar | 33892256 | Wistin,2TMS,isomer #5 | COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1 | 3974.6 | Semi standard non polar | 33892256 | Wistin,2TMS,isomer #6 | COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1 | 3967.0 | Semi standard non polar | 33892256 | Wistin,3TMS,isomer #1 | COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(OC)C=C3C2=O)C=C1 | 3849.5 | Semi standard non polar | 33892256 | Wistin,3TMS,isomer #2 | COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1 | 3895.1 | Semi standard non polar | 33892256 | Wistin,3TMS,isomer #3 | COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1 | 3859.9 | Semi standard non polar | 33892256 | Wistin,3TMS,isomer #4 | COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1 | 3862.3 | Semi standard non polar | 33892256 | Wistin,4TMS,isomer #1 | COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1 | 3815.8 | Semi standard non polar | 33892256 | Wistin,1TBDMS,isomer #1 | COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=C(OC)C=C3C2=O)C=C1 | 4451.4 | Semi standard non polar | 33892256 | Wistin,1TBDMS,isomer #2 | COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C(OC)C=C3C2=O)C=C1 | 4448.2 | Semi standard non polar | 33892256 | Wistin,1TBDMS,isomer #3 | COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C(OC)C=C3C2=O)C=C1 | 4431.1 | Semi standard non polar | 33892256 | Wistin,1TBDMS,isomer #4 | COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C(OC)C=C3C2=O)C=C1 | 4446.0 | Semi standard non polar | 33892256 | Wistin,2TBDMS,isomer #1 | COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C(OC)C=C3C2=O)C=C1 | 4558.2 | Semi standard non polar | 33892256 | Wistin,2TBDMS,isomer #2 | COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C(OC)C=C3C2=O)C=C1 | 4539.5 | Semi standard non polar | 33892256 | Wistin,2TBDMS,isomer #3 | COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C(OC)C=C3C2=O)C=C1 | 4554.2 | Semi standard non polar | 33892256 | Wistin,2TBDMS,isomer #4 | COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=C(OC)C=C3C2=O)C=C1 | 4521.4 | Semi standard non polar | 33892256 | Wistin,2TBDMS,isomer #5 | COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=C(OC)C=C3C2=O)C=C1 | 4541.6 | Semi standard non polar | 33892256 | Wistin,2TBDMS,isomer #6 | COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C(OC)C=C3C2=O)C=C1 | 4545.2 | Semi standard non polar | 33892256 | Wistin,3TBDMS,isomer #1 | COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=C(OC)C=C3C2=O)C=C1 | 4631.4 | Semi standard non polar | 33892256 | Wistin,3TBDMS,isomer #2 | COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=C(OC)C=C3C2=O)C=C1 | 4660.4 | Semi standard non polar | 33892256 | Wistin,3TBDMS,isomer #3 | COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C(OC)C=C3C2=O)C=C1 | 4624.5 | Semi standard non polar | 33892256 | Wistin,3TBDMS,isomer #4 | COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C(OC)C=C3C2=O)C=C1 | 4618.0 | Semi standard non polar | 33892256 |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Wistin GC-MS (Non-derivatized) - 70eV, Positive | splash10-059g-9313500000-8a85d05efa927fe42064 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Wistin GC-MS (3 TMS) - 70eV, Positive | splash10-03di-2273139000-9749d2fd9c5e98cf86b9 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Wistin GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental LC-MS/MS | LC-MS/MS Spectrum - Wistin 6V, Positive-QTOF | splash10-0002-0091000000-bc34a5198739601061e1 | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Wistin 10V, Positive-QTOF | splash10-01ot-0190800000-f2c1c9cc3cfde389a94e | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Wistin 20V, Positive-QTOF | splash10-0002-0090100000-58d7bebb507e6258bc5a | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Wistin 40V, Positive-QTOF | splash10-001j-1290000000-f20ae4de971ab33666ce | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Wistin 10V, Negative-QTOF | splash10-0a4j-0150900000-f0eb809c4a13ccebf4ed | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Wistin 20V, Negative-QTOF | splash10-000t-1090200000-ad0fc825bb64f8b36b51 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Wistin 40V, Negative-QTOF | splash10-001j-2090000000-bc5b4e729fba7400fcc0 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Wistin 10V, Positive-QTOF | splash10-0002-0090300000-635268db001b7e5113bb | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Wistin 20V, Positive-QTOF | splash10-0002-0290100000-1c5c2e148ed16acf4a9c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Wistin 40V, Positive-QTOF | splash10-0002-6395200000-9d0e60348b566a0db093 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Wistin 10V, Negative-QTOF | splash10-0a4i-0030900000-a5a3b45640fe1cb522fd | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Wistin 20V, Negative-QTOF | splash10-0532-3092600000-cbced2318f7718f2a5f2 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Wistin 40V, Negative-QTOF | splash10-001i-1190000000-caf263ecf98b3905034c | 2021-09-24 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB002830 |
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KNApSAcK ID | C00010093 |
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Chemspider ID | Not Available |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 12444947 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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