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 23:23:55 UTC |
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Update Date | 2022-03-07 02:55:38 UTC |
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HMDB ID | HMDB0038114 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4'-O-Methylkievitone |
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Description | 4'-O-Methylkievitone belongs to the class of organic compounds known as 8-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 8-position. Thus, 4'-O-methylkievitone is considered to be a flavonoid. 4'-O-Methylkievitone has been detected, but not quantified in, pulses. This could make 4'-O-methylkievitone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4'-O-Methylkievitone. |
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Structure | COC1=CC(O)=C(C=C1)C1COC2=C(CC=C(C)C)C(O)=CC(O)=C2C1=O InChI=1S/C21H22O6/c1-11(2)4-6-14-17(23)9-18(24)19-20(25)15(10-27-21(14)19)13-7-5-12(26-3)8-16(13)22/h4-5,7-9,15,22-24H,6,10H2,1-3H3 |
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Synonyms | Value | Source |
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2',5,7-Trihydroxy-4'-methoxy-8-prenylisoflavanone | HMDB |
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Chemical Formula | C21H22O6 |
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Average Molecular Weight | 370.3958 |
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Monoisotopic Molecular Weight | 370.141638436 |
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IUPAC Name | 5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one |
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Traditional Name | 4'-O-methylkievitone |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(O)=C(C=C1)C1COC2=C(CC=C(C)C)C(O)=CC(O)=C2C1=O |
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InChI Identifier | InChI=1S/C21H22O6/c1-11(2)4-6-14-17(23)9-18(24)19-20(25)15(10-27-21(14)19)13-7-5-12(26-3)8-16(13)22/h4-5,7-9,15,22-24H,6,10H2,1-3H3 |
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InChI Key | UWWHTKLNJDNLDI-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 8-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 8-position. |
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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 | Isoflavans |
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Direct Parent | 8-prenylated isoflavanones |
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Alternative Parents | |
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Substituents | - 8-prenylated isoflavanone
- 4p-methoxyisoflavonoid
- Isoflavanol
- Hydroxyisoflavonoid
- Chromone
- Chromane
- Benzopyran
- Methoxyphenol
- 1-benzopyran
- Methoxybenzene
- Phenoxy compound
- Anisole
- Phenol ether
- Aryl ketone
- Aryl alkyl ketone
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Monocyclic benzene moiety
- Vinylogous acid
- Ketone
- Oxacycle
- Ether
- Organoheterocyclic compound
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- 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 | 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 | |
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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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4'-O-Methylkievitone,1TMS,isomer #1 | COC1=CC=C(C2COC3=C(CC=C(C)C)C(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)=C1 | 3157.0 | Semi standard non polar | 33892256 | 4'-O-Methylkievitone,1TMS,isomer #2 | COC1=CC=C(C2COC3=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)=C1 | 3138.2 | Semi standard non polar | 33892256 | 4'-O-Methylkievitone,1TMS,isomer #3 | COC1=CC=C(C2COC3=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)=C1 | 3185.4 | Semi standard non polar | 33892256 | 4'-O-Methylkievitone,2TMS,isomer #1 | COC1=CC=C(C2COC3=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)=C1 | 3062.2 | Semi standard non polar | 33892256 | 4'-O-Methylkievitone,2TMS,isomer #2 | COC1=CC=C(C2COC3=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)=C1 | 3085.0 | Semi standard non polar | 33892256 | 4'-O-Methylkievitone,2TMS,isomer #3 | COC1=CC=C(C2COC3=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)=C1 | 3076.8 | Semi standard non polar | 33892256 | 4'-O-Methylkievitone,3TMS,isomer #1 | COC1=CC=C(C2COC3=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)=C1 | 3038.0 | Semi standard non polar | 33892256 | 4'-O-Methylkievitone,1TBDMS,isomer #1 | COC1=CC=C(C2COC3=C(CC=C(C)C)C(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)=C1 | 3393.6 | Semi standard non polar | 33892256 | 4'-O-Methylkievitone,1TBDMS,isomer #2 | COC1=CC=C(C2COC3=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)=C1 | 3375.5 | Semi standard non polar | 33892256 | 4'-O-Methylkievitone,1TBDMS,isomer #3 | COC1=CC=C(C2COC3=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)=C1 | 3438.1 | Semi standard non polar | 33892256 | 4'-O-Methylkievitone,2TBDMS,isomer #1 | COC1=CC=C(C2COC3=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)=C1 | 3525.7 | Semi standard non polar | 33892256 | 4'-O-Methylkievitone,2TBDMS,isomer #2 | COC1=CC=C(C2COC3=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)=C1 | 3551.4 | Semi standard non polar | 33892256 | 4'-O-Methylkievitone,2TBDMS,isomer #3 | COC1=CC=C(C2COC3=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)=C1 | 3530.4 | Semi standard non polar | 33892256 | 4'-O-Methylkievitone,3TBDMS,isomer #1 | COC1=CC=C(C2COC3=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)=C1 | 3693.1 | 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 - 4'-O-Methylkievitone GC-MS (Non-derivatized) - 70eV, Positive | splash10-000l-2609000000-9e83b9f2d49e66b89707 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4'-O-Methylkievitone GC-MS (3 TMS) - 70eV, Positive | splash10-00di-1320090000-af8f226b73c37ba9953c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4'-O-Methylkievitone 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 - 4'-O-Methylkievitone 10V, Positive-QTOF | splash10-00di-0129000000-7681ffdf8e3ade6a5761 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-O-Methylkievitone 20V, Positive-QTOF | splash10-0gi9-2659000000-6f2e0bc20876bdf85924 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-O-Methylkievitone 40V, Positive-QTOF | splash10-0gb9-3921000000-7296a533a3f0a21bf476 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-O-Methylkievitone 10V, Negative-QTOF | splash10-014i-0109000000-9d340e8f35d710bb4656 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-O-Methylkievitone 20V, Negative-QTOF | splash10-014l-1729000000-d311e0d7fd0be5dcd040 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-O-Methylkievitone 40V, Negative-QTOF | splash10-00dl-7911000000-48674bc9ef8bbdd41780 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-O-Methylkievitone 10V, Negative-QTOF | splash10-014i-0009000000-123d5a2cf35418de157f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-O-Methylkievitone 20V, Negative-QTOF | splash10-014i-0119000000-aeda74e227e036fb68be | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-O-Methylkievitone 40V, Negative-QTOF | splash10-0g29-1396000000-14028751fbaafc61dd6d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-O-Methylkievitone 10V, Positive-QTOF | splash10-00di-0219000000-1a79f54609c7ee8725e5 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-O-Methylkievitone 20V, Positive-QTOF | splash10-00kf-0926000000-3a929f03685cc1bff635 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-O-Methylkievitone 40V, Positive-QTOF | splash10-0wmr-0920000000-5fdfa8443336938528f8 | 2021-09-22 | Wishart Lab | View Spectrum |
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