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 17:45:09 UTC |
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Update Date | 2022-03-07 02:53:06 UTC |
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HMDB ID | HMDB0031743 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone |
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Description | (±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone 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, (±)-2',4',5,7-tetrahydroxy-3',8-diprenylisoflavanone is considered to be a flavonoid (±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone has been detected, but not quantified in, several different foods, such as green tea, teas (Camellia sinensis), herbal tea, black tea, and red tea. This could make (±)-2',4',5,7-tetrahydroxy-3',8-diprenylisoflavanone a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on (±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone. |
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Structure | CC(C)=CCC1=C(O)C=CC(C2COC3=C(CC=C(C)C)C(O)=CC(O)=C3C2=O)=C1O InChI=1S/C25H28O6/c1-13(2)5-7-16-19(26)10-9-15(23(16)29)18-12-31-25-17(8-6-14(3)4)20(27)11-21(28)22(25)24(18)30/h5-6,9-11,18,26-29H,7-8,12H2,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C25H28O6 |
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Average Molecular Weight | 424.4862 |
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Monoisotopic Molecular Weight | 424.188588628 |
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IUPAC Name | 3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one |
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Traditional Name | 3'-dimethylallylkievitone |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=CCC1=C(O)C=CC(C2COC3=C(CC=C(C)C)C(O)=CC(O)=C3C2=O)=C1O |
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InChI Identifier | InChI=1S/C25H28O6/c1-13(2)5-7-16-19(26)10-9-15(23(16)29)18-12-31-25-17(8-6-14(3)4)20(27)11-21(28)22(25)24(18)30/h5-6,9-11,18,26-29H,7-8,12H2,1-4H3 |
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InChI Key | FSHPJPOJLGCQOJ-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 | - 3'-prenylated isoflavanone
- 8-prenylated isoflavanone
- Isoflavanol
- Hydroxyisoflavonoid
- Chromone
- 1-benzopyran
- Benzopyran
- Chromane
- Aryl alkyl ketone
- Aryl ketone
- Resorcinol
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Vinylogous acid
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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 | 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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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(??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone | CC(C)=CCC1=C(O)C=CC(C2COC3=C(CC=C(C)C)C(O)=CC(O)=C3C2=O)=C1O | 4955.1 | Standard polar | 33892256 | (??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone | CC(C)=CCC1=C(O)C=CC(C2COC3=C(CC=C(C)C)C(O)=CC(O)=C3C2=O)=C1O | 3482.7 | Standard non polar | 33892256 | (??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone | CC(C)=CCC1=C(O)C=CC(C2COC3=C(CC=C(C)C)C(O)=CC(O)=C3C2=O)=C1O | 3718.5 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,1TMS,isomer #1 | CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C2COC3=C(CC=C(C)C)C(O)=CC(O)=C3C2=O)=C1O | 3544.3 | Semi standard non polar | 33892256 | (??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,1TMS,isomer #2 | CC(C)=CCC1=C(O)C=CC(C2COC3=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O)=C3C2=O)=C1O | 3531.1 | Semi standard non polar | 33892256 | (??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,1TMS,isomer #3 | CC(C)=CCC1=C(O)C=CC(C2COC3=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2=O)=C1O | 3607.1 | Semi standard non polar | 33892256 | (??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,1TMS,isomer #4 | CC(C)=CCC1=C(O)C=CC(C2COC3=C(CC=C(C)C)C(O)=CC(O)=C3C2=O)=C1O[Si](C)(C)C | 3539.6 | Semi standard non polar | 33892256 | (??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,2TMS,isomer #1 | CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C2COC3=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O)=C3C2=O)=C1O | 3429.6 | Semi standard non polar | 33892256 | (??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,2TMS,isomer #2 | CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C2COC3=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2=O)=C1O | 3485.4 | Semi standard non polar | 33892256 | (??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,2TMS,isomer #3 | CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C2COC3=C(CC=C(C)C)C(O)=CC(O)=C3C2=O)=C1O[Si](C)(C)C | 3450.1 | Semi standard non polar | 33892256 | (??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,2TMS,isomer #4 | CC(C)=CCC1=C(O)C=CC(C2COC3=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)=C1O | 3489.2 | Semi standard non polar | 33892256 | (??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,2TMS,isomer #5 | CC(C)=CCC1=C(O)C=CC(C2COC3=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O)=C3C2=O)=C1O[Si](C)(C)C | 3415.8 | Semi standard non polar | 33892256 | (??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,2TMS,isomer #6 | CC(C)=CCC1=C(O)C=CC(C2COC3=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2=O)=C1O[Si](C)(C)C | 3477.7 | Semi standard non polar | 33892256 | (??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,3TMS,isomer #1 | CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C2COC3=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)=C1O | 3399.9 | Semi standard non polar | 33892256 | (??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,3TMS,isomer #2 | CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C2COC3=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O)=C3C2=O)=C1O[Si](C)(C)C | 3385.2 | Semi standard non polar | 33892256 | (??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,3TMS,isomer #3 | CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C2COC3=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2=O)=C1O[Si](C)(C)C | 3420.5 | Semi standard non polar | 33892256 | (??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,3TMS,isomer #4 | CC(C)=CCC1=C(O)C=CC(C2COC3=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)=C1O[Si](C)(C)C | 3396.6 | Semi standard non polar | 33892256 | (??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,4TMS,isomer #1 | CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C2COC3=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)=C1O[Si](C)(C)C | 3371.1 | Semi standard non polar | 33892256 | (??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,1TBDMS,isomer #1 | CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C2COC3=C(CC=C(C)C)C(O)=CC(O)=C3C2=O)=C1O | 3789.0 | Semi standard non polar | 33892256 | (??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,1TBDMS,isomer #2 | CC(C)=CCC1=C(O)C=CC(C2COC3=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)=C1O | 3774.5 | Semi standard non polar | 33892256 | (??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,1TBDMS,isomer #3 | CC(C)=CCC1=C(O)C=CC(C2COC3=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)=C1O | 3863.2 | Semi standard non polar | 33892256 | (??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,1TBDMS,isomer #4 | CC(C)=CCC1=C(O)C=CC(C2COC3=C(CC=C(C)C)C(O)=CC(O)=C3C2=O)=C1O[Si](C)(C)C(C)(C)C | 3766.1 | Semi standard non polar | 33892256 | (??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,2TBDMS,isomer #1 | CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C2COC3=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)=C1O | 3875.7 | Semi standard non polar | 33892256 | (??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,2TBDMS,isomer #2 | CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C2COC3=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)=C1O | 3949.0 | Semi standard non polar | 33892256 | (??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,2TBDMS,isomer #3 | CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C2COC3=C(CC=C(C)C)C(O)=CC(O)=C3C2=O)=C1O[Si](C)(C)C(C)(C)C | 3878.9 | Semi standard non polar | 33892256 | (??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,2TBDMS,isomer #4 | CC(C)=CCC1=C(O)C=CC(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)=C1O | 3934.6 | Semi standard non polar | 33892256 | (??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,2TBDMS,isomer #5 | CC(C)=CCC1=C(O)C=CC(C2COC3=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)=C1O[Si](C)(C)C(C)(C)C | 3845.2 | Semi standard non polar | 33892256 | (??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,2TBDMS,isomer #6 | CC(C)=CCC1=C(O)C=CC(C2COC3=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)=C1O[Si](C)(C)C(C)(C)C | 3915.3 | Semi standard non polar | 33892256 | (??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,3TBDMS,isomer #1 | CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(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)=C1O | 4015.5 | Semi standard non polar | 33892256 | (??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,3TBDMS,isomer #2 | CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C2COC3=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)=C1O[Si](C)(C)C(C)(C)C | 3984.6 | Semi standard non polar | 33892256 | (??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,3TBDMS,isomer #3 | CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C2COC3=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)=C1O[Si](C)(C)C(C)(C)C | 4020.2 | Semi standard non polar | 33892256 | (??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,3TBDMS,isomer #4 | CC(C)=CCC1=C(O)C=CC(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)=C1O[Si](C)(C)C(C)(C)C | 3977.4 | Semi standard non polar | 33892256 | (??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,4TBDMS,isomer #1 | CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(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)=C1O[Si](C)(C)C(C)(C)C | 4121.3 | 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 - (±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone GC-MS (Non-derivatized) - 70eV, Positive | splash10-067l-3619400000-fb679ab090e51c5bfabd | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone GC-MS (3 TMS) - 70eV, Positive | splash10-004i-2240059000-df2cb1cc2e69a09e797f | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone 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 - (±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone 10V, Positive-QTOF | splash10-004i-0155900000-dccec4f7fb7dca867385 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone 20V, Positive-QTOF | splash10-016r-3779400000-b06ce761ff836a1dd7e0 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone 40V, Positive-QTOF | splash10-0gb9-5971100000-ed74b2484a07f1668d9c | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone 10V, Negative-QTOF | splash10-00di-0110900000-d0927c65394617d0c49c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone 20V, Negative-QTOF | splash10-002b-0592300000-0525baef7e73ffc4520f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone 40V, Negative-QTOF | splash10-004i-1910000000-c35f023d4b0d6deaa33b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone 10V, Negative-QTOF | splash10-00di-0000900000-27eb16de178d8221f1c5 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone 20V, Negative-QTOF | splash10-00di-0224900000-2c836fd6d2aa4bc88ffb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone 40V, Negative-QTOF | splash10-0ab9-0944100000-40b7c4b4bc92a315890c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone 10V, Positive-QTOF | splash10-014i-0009200000-a2081a66a0c54b66ef54 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone 20V, Positive-QTOF | splash10-02mi-0319300000-a265d523f6b31e2605e7 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone 40V, Positive-QTOF | splash10-03fu-1948000000-1034d97764d6921dc83a | 2021-09-25 | Wishart Lab | View Spectrum |
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