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 17:46:32 UTC |
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Update Date | 2022-03-07 02:53:10 UTC |
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HMDB ID | HMDB0031922 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1-(2,4-Dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methyl-3-pentenyl)-2H-1-benzopyran-5-yl]-1-propanone |
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Description | 1-(2,4-Dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methyl-3-pentenyl)-2H-1-benzopyran-5-yl]-1-propanone belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position. Thus, 1-(2,4-dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methyl-3-pentenyl)-2H-1-benzopyran-5-yl]-1-propanone is considered to be a flavonoid. 1-(2,4-Dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methyl-3-pentenyl)-2H-1-benzopyran-5-yl]-1-propanone has been detected, but not quantified in, breadfruits (Artocarpus altilis) and fruits. This could make 1-(2,4-dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methyl-3-pentenyl)-2H-1-benzopyran-5-yl]-1-propanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-(2,4-Dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methyl-3-pentenyl)-2H-1-benzopyran-5-yl]-1-propanone. |
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Structure | CC(C)=CCCC1(C)OC2=C(O)C=CC(CCC(=O)C3=C(O)C=C(O)C=C3)=C2C=C1 InChI=1S/C25H28O5/c1-16(2)5-4-13-25(3)14-12-19-17(7-11-22(28)24(19)30-25)6-10-21(27)20-9-8-18(26)15-23(20)29/h5,7-9,11-12,14-15,26,28-29H,4,6,10,13H2,1-3H3 |
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Synonyms | Value | Source |
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4,2',4'-Trihydroxy-6''-methyl-6''-(4-methyl-3-pentenyl)pyrano[2'',3'':3,2]dihydrochalcone | HMDB |
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Chemical Formula | C25H28O5 |
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Average Molecular Weight | 408.4868 |
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Monoisotopic Molecular Weight | 408.193674006 |
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IUPAC Name | 1-(2,4-dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-2H-chromen-5-yl]propan-1-one |
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Traditional Name | 1-(2,4-dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)chromen-5-yl]propan-1-one |
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CAS Registry Number | 116207-29-5 |
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SMILES | CC(C)=CCCC1(C)OC2=C(O)C=CC(CCC(=O)C3=C(O)C=C(O)C=C3)=C2C=C1 |
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InChI Identifier | InChI=1S/C25H28O5/c1-16(2)5-4-13-25(3)14-12-19-17(7-11-22(28)24(19)30-25)6-10-21(27)20-9-8-18(26)15-23(20)29/h5,7-9,11-12,14-15,26,28-29H,4,6,10,13H2,1-3H3 |
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InChI Key | NZEMOONSVTXJCP-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Linear 1,3-diarylpropanoids |
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Sub Class | Chalcones and dihydrochalcones |
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Direct Parent | 2'-Hydroxy-dihydrochalcones |
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Alternative Parents | |
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Substituents | - 2'-hydroxy-dihydrochalcone
- Alkyl-phenylketone
- Butyrophenone
- Benzopyran
- 1-benzopyran
- Phenylketone
- Benzoyl
- Aryl alkyl ketone
- Aryl ketone
- Resorcinol
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- Benzenoid
- 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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1-(2,4-Dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methyl-3-pentenyl)-2H-1-benzopyran-5-yl]-1-propanone,1TMS,isomer #1 | CC(C)=CCCC1(C)C=CC2=C(CCC(=O)C3=CC=C(O)C=C3O)C=CC(O[Si](C)(C)C)=C2O1 | 3352.3 | Semi standard non polar | 33892256 | 1-(2,4-Dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methyl-3-pentenyl)-2H-1-benzopyran-5-yl]-1-propanone,1TMS,isomer #2 | CC(C)=CCCC1(C)C=CC2=C(CCC(=O)C3=CC=C(O)C=C3O[Si](C)(C)C)C=CC(O)=C2O1 | 3371.3 | Semi standard non polar | 33892256 | 1-(2,4-Dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methyl-3-pentenyl)-2H-1-benzopyran-5-yl]-1-propanone,1TMS,isomer #3 | CC(C)=CCCC1(C)C=CC2=C(CCC(=O)C3=CC=C(O[Si](C)(C)C)C=C3O)C=CC(O)=C2O1 | 3341.0 | Semi standard non polar | 33892256 | 1-(2,4-Dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methyl-3-pentenyl)-2H-1-benzopyran-5-yl]-1-propanone,2TMS,isomer #1 | CC(C)=CCCC1(C)C=CC2=C(CCC(=O)C3=CC=C(O[Si](C)(C)C)C=C3O)C=CC(O[Si](C)(C)C)=C2O1 | 3267.5 | Semi standard non polar | 33892256 | 1-(2,4-Dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methyl-3-pentenyl)-2H-1-benzopyran-5-yl]-1-propanone,2TMS,isomer #2 | CC(C)=CCCC1(C)C=CC2=C(CCC(=O)C3=CC=C(O)C=C3O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C2O1 | 3285.4 | Semi standard non polar | 33892256 | 1-(2,4-Dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methyl-3-pentenyl)-2H-1-benzopyran-5-yl]-1-propanone,2TMS,isomer #3 | CC(C)=CCCC1(C)C=CC2=C(CCC(=O)C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)C=CC(O)=C2O1 | 3272.1 | Semi standard non polar | 33892256 | 1-(2,4-Dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methyl-3-pentenyl)-2H-1-benzopyran-5-yl]-1-propanone,3TMS,isomer #1 | CC(C)=CCCC1(C)C=CC2=C(CCC(=O)C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C2O1 | 3259.9 | Semi standard non polar | 33892256 | 1-(2,4-Dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methyl-3-pentenyl)-2H-1-benzopyran-5-yl]-1-propanone,1TBDMS,isomer #1 | CC(C)=CCCC1(C)C=CC2=C(CCC(=O)C3=CC=C(O)C=C3O)C=CC(O[Si](C)(C)C(C)(C)C)=C2O1 | 3592.5 | Semi standard non polar | 33892256 | 1-(2,4-Dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methyl-3-pentenyl)-2H-1-benzopyran-5-yl]-1-propanone,1TBDMS,isomer #2 | CC(C)=CCCC1(C)C=CC2=C(CCC(=O)C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)C=CC(O)=C2O1 | 3609.3 | Semi standard non polar | 33892256 | 1-(2,4-Dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methyl-3-pentenyl)-2H-1-benzopyran-5-yl]-1-propanone,1TBDMS,isomer #3 | CC(C)=CCCC1(C)C=CC2=C(CCC(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O)C=CC(O)=C2O1 | 3589.2 | Semi standard non polar | 33892256 | 1-(2,4-Dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methyl-3-pentenyl)-2H-1-benzopyran-5-yl]-1-propanone,2TBDMS,isomer #1 | CC(C)=CCCC1(C)C=CC2=C(CCC(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O)C=CC(O[Si](C)(C)C(C)(C)C)=C2O1 | 3739.4 | Semi standard non polar | 33892256 | 1-(2,4-Dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methyl-3-pentenyl)-2H-1-benzopyran-5-yl]-1-propanone,2TBDMS,isomer #2 | CC(C)=CCCC1(C)C=CC2=C(CCC(=O)C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C2O1 | 3734.6 | Semi standard non polar | 33892256 | 1-(2,4-Dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methyl-3-pentenyl)-2H-1-benzopyran-5-yl]-1-propanone,2TBDMS,isomer #3 | CC(C)=CCCC1(C)C=CC2=C(CCC(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)C=CC(O)=C2O1 | 3740.5 | Semi standard non polar | 33892256 | 1-(2,4-Dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methyl-3-pentenyl)-2H-1-benzopyran-5-yl]-1-propanone,3TBDMS,isomer #1 | CC(C)=CCCC1(C)C=CC2=C(CCC(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C2O1 | 3911.2 | 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 - 1-(2,4-Dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methyl-3-pentenyl)-2H-1-benzopyran-5-yl]-1-propanone GC-MS (Non-derivatized) - 70eV, Positive | splash10-000i-7945000000-7c94f556497d9151e514 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-(2,4-Dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methyl-3-pentenyl)-2H-1-benzopyran-5-yl]-1-propanone GC-MS (3 TMS) - 70eV, Positive | splash10-053r-5072039000-ff1bffa8e870e6fb4416 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-(2,4-Dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methyl-3-pentenyl)-2H-1-benzopyran-5-yl]-1-propanone 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 - 1-(2,4-Dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methyl-3-pentenyl)-2H-1-benzopyran-5-yl]-1-propanone 10V, Positive-QTOF | splash10-0a4i-1455900000-6d6788851bbf554d49c5 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2,4-Dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methyl-3-pentenyl)-2H-1-benzopyran-5-yl]-1-propanone 20V, Positive-QTOF | splash10-000i-2950000000-5355f93232930302968a | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2,4-Dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methyl-3-pentenyl)-2H-1-benzopyran-5-yl]-1-propanone 40V, Positive-QTOF | splash10-00kr-5900000000-999302830c915dc44947 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2,4-Dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methyl-3-pentenyl)-2H-1-benzopyran-5-yl]-1-propanone 10V, Negative-QTOF | splash10-0a4i-0111900000-bc305110dd2ee20e6a9e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2,4-Dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methyl-3-pentenyl)-2H-1-benzopyran-5-yl]-1-propanone 20V, Negative-QTOF | splash10-0a4i-0866900000-7d72d0eecd0d8baee515 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2,4-Dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methyl-3-pentenyl)-2H-1-benzopyran-5-yl]-1-propanone 40V, Negative-QTOF | splash10-0a4i-1930000000-0044a6a750511a1de886 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2,4-Dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methyl-3-pentenyl)-2H-1-benzopyran-5-yl]-1-propanone 10V, Positive-QTOF | splash10-0a4i-0106900000-b28606f74f4282b1d5e5 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2,4-Dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methyl-3-pentenyl)-2H-1-benzopyran-5-yl]-1-propanone 20V, Positive-QTOF | splash10-05n0-1947200000-5fa44b5d921251a0c1ea | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2,4-Dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methyl-3-pentenyl)-2H-1-benzopyran-5-yl]-1-propanone 40V, Positive-QTOF | splash10-000i-4932000000-3d28beb3049b09de5aef | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2,4-Dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methyl-3-pentenyl)-2H-1-benzopyran-5-yl]-1-propanone 10V, Negative-QTOF | splash10-0a4i-0000900000-4232e56e7795651b99e4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2,4-Dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methyl-3-pentenyl)-2H-1-benzopyran-5-yl]-1-propanone 20V, Negative-QTOF | splash10-0a4i-0402900000-a2c65807ae8f54eaaa64 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2,4-Dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methyl-3-pentenyl)-2H-1-benzopyran-5-yl]-1-propanone 40V, Negative-QTOF | splash10-0a4l-5947000000-e8a99cce1c85d1a21a96 | 2021-09-22 | Wishart Lab | View Spectrum |
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