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 18:53:29 UTC |
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Update Date | 2022-03-07 02:53:59 UTC |
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HMDB ID | HMDB0034098 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Kuwanol C |
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Description | Kuwanol C belongs to the class of organic compounds known as pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton. Thus, kuwanol C is considered to be a flavonoid. Kuwanol C has been detected, but not quantified in, fruits. This could make kuwanol C a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Kuwanol C. |
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Structure | CC(C)=CCCC1(C)OC2=CC3=C(C(=O)CC(O3)C3=C(O)C=C(O)C=C3)C(O)=C2C=C1 InChI=1S/C25H26O6/c1-14(2)5-4-9-25(3)10-8-17-21(31-25)13-22-23(24(17)29)19(28)12-20(30-22)16-7-6-15(26)11-18(16)27/h5-8,10-11,13,20,26-27,29H,4,9,12H2,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C25H26O6 |
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Average Molecular Weight | 422.4703 |
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Monoisotopic Molecular Weight | 422.172938564 |
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IUPAC Name | 2-(2,4-dihydroxyphenyl)-5-hydroxy-8-methyl-8-(4-methylpent-3-en-1-yl)-2H,3H,4H,8H-pyrano[3,2-g]chromen-4-one |
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Traditional Name | kuwanol C |
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CAS Registry Number | 123702-94-3 |
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SMILES | CC(C)=CCCC1(C)OC2=CC3=C(C(=O)CC(O3)C3=C(O)C=C(O)C=C3)C(O)=C2C=C1 |
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InChI Identifier | InChI=1S/C25H26O6/c1-14(2)5-4-9-25(3)10-8-17-21(31-25)13-22-23(24(17)29)19(28)12-20(30-22)16-7-6-15(26)11-18(16)27/h5-8,10-11,13,20,26-27,29H,4,9,12H2,1-3H3 |
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InChI Key | FBVQKNJIYRJQBU-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton. |
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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 | Pyranoflavonoids |
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Direct Parent | Pyranoflavonoids |
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Alternative Parents | |
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Substituents | - Pyranoflavonoid
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- Flavanone
- Hydroxyflavonoid
- Flavan
- Pyranochromene
- Chromone
- Chromane
- Benzopyran
- 1-benzopyran
- Resorcinol
- Aryl alkyl ketone
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Monocyclic benzene moiety
- Benzenoid
- Vinylogous acid
- Ketone
- Organoheterocyclic compound
- Oxacycle
- Ether
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen 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 | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 0.21 mg/L @ 25 °C (est) | The Good Scents Company Information System | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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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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Kuwanol C,1TMS,isomer #1 | CC(C)=CCCC1(C)C=CC2=C(C=C3OC(C4=CC=C(O)C=C4O[Si](C)(C)C)CC(=O)C3=C2O)O1 | 3503.4 | Semi standard non polar | 33892256 | Kuwanol C,1TMS,isomer #2 | CC(C)=CCCC1(C)C=CC2=C(C=C3OC(C4=CC=C(O[Si](C)(C)C)C=C4O)CC(=O)C3=C2O)O1 | 3569.0 | Semi standard non polar | 33892256 | Kuwanol C,1TMS,isomer #3 | CC(C)=CCCC1(C)C=CC2=C(C=C3OC(C4=CC=C(O)C=C4O)CC(=O)C3=C2O[Si](C)(C)C)O1 | 3583.5 | Semi standard non polar | 33892256 | Kuwanol C,2TMS,isomer #1 | CC(C)=CCCC1(C)C=CC2=C(C=C3OC(C4=CC=C(O)C=C4O[Si](C)(C)C)CC(=O)C3=C2O[Si](C)(C)C)O1 | 3435.7 | Semi standard non polar | 33892256 | Kuwanol C,2TMS,isomer #2 | CC(C)=CCCC1(C)C=CC2=C(C=C3OC(C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)CC(=O)C3=C2O)O1 | 3443.7 | Semi standard non polar | 33892256 | Kuwanol C,2TMS,isomer #3 | CC(C)=CCCC1(C)C=CC2=C(C=C3OC(C4=CC=C(O[Si](C)(C)C)C=C4O)CC(=O)C3=C2O[Si](C)(C)C)O1 | 3513.5 | Semi standard non polar | 33892256 | Kuwanol C,3TMS,isomer #1 | CC(C)=CCCC1(C)C=CC2=C(C=C3OC(C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)CC(=O)C3=C2O[Si](C)(C)C)O1 | 3429.1 | Semi standard non polar | 33892256 | Kuwanol C,1TBDMS,isomer #1 | CC(C)=CCCC1(C)C=CC2=C(C=C3OC(C4=CC=C(O)C=C4O[Si](C)(C)C(C)(C)C)CC(=O)C3=C2O)O1 | 3740.3 | Semi standard non polar | 33892256 | Kuwanol C,1TBDMS,isomer #2 | CC(C)=CCCC1(C)C=CC2=C(C=C3OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O)CC(=O)C3=C2O)O1 | 3823.1 | Semi standard non polar | 33892256 | Kuwanol C,1TBDMS,isomer #3 | CC(C)=CCCC1(C)C=CC2=C(C=C3OC(C4=CC=C(O)C=C4O)CC(=O)C3=C2O[Si](C)(C)C(C)(C)C)O1 | 3814.0 | Semi standard non polar | 33892256 | Kuwanol C,2TBDMS,isomer #1 | CC(C)=CCCC1(C)C=CC2=C(C=C3OC(C4=CC=C(O)C=C4O[Si](C)(C)C(C)(C)C)CC(=O)C3=C2O[Si](C)(C)C(C)(C)C)O1 | 3896.0 | Semi standard non polar | 33892256 | Kuwanol C,2TBDMS,isomer #2 | CC(C)=CCCC1(C)C=CC2=C(C=C3OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O[Si](C)(C)C(C)(C)C)CC(=O)C3=C2O)O1 | 3913.6 | Semi standard non polar | 33892256 | Kuwanol C,2TBDMS,isomer #3 | CC(C)=CCCC1(C)C=CC2=C(C=C3OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O)CC(=O)C3=C2O[Si](C)(C)C(C)(C)C)O1 | 3989.1 | Semi standard non polar | 33892256 | Kuwanol C,3TBDMS,isomer #1 | CC(C)=CCCC1(C)C=CC2=C(C=C3OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O[Si](C)(C)C(C)(C)C)CC(=O)C3=C2O[Si](C)(C)C(C)(C)C)O1 | 4084.1 | Semi standard non polar | 33892256 |
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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 - Kuwanol C GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-9013400000-50910ceabaf870ee025a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Kuwanol C GC-MS (3 TMS) - 70eV, Positive | splash10-00di-5000049000-4ed13427e9e57f2a0b29 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Kuwanol C 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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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kuwanol C 10V, Positive-QTOF | splash10-00di-1233900000-bdce352b9549fc87c21f | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kuwanol C 20V, Positive-QTOF | splash10-0g4j-4896300000-4b787678fc870f2b8c9b | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kuwanol C 40V, Positive-QTOF | splash10-014i-5930000000-86367632ec14b6ead6b3 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kuwanol C 10V, Negative-QTOF | splash10-00di-0110900000-be453632258182f50259 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kuwanol C 20V, Negative-QTOF | splash10-00di-0292700000-332653baf74392d44455 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kuwanol C 40V, Negative-QTOF | splash10-0ap3-3960000000-5cf006da282700d787e4 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kuwanol C 10V, Negative-QTOF | splash10-00di-0000900000-992577a540f8cfc09aec | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kuwanol C 20V, Negative-QTOF | splash10-00dr-0090800000-35b69cfb4d2dbac65325 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kuwanol C 40V, Negative-QTOF | splash10-000i-0940000000-7c5b16f7e9399f6d0365 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kuwanol C 10V, Positive-QTOF | splash10-00di-0000900000-9a76091e85d6c52ac33b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kuwanol C 20V, Positive-QTOF | splash10-007a-0490600000-31930cca5a4d5d8bb15a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kuwanol C 40V, Positive-QTOF | splash10-000i-0390000000-367c09ed909c72a11737 | 2021-09-24 | Wishart Lab | View Spectrum |
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