Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 03:34:23 UTC |
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Update Date | 2022-03-07 02:57:07 UTC |
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HMDB ID | HMDB0041654 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3'-Hydroxy-O-desmethylangolensin |
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Description | 3'-Hydroxy-O-desmethylangolensin belongs to the class of organic compounds known as alpha-methyldeoxybenzoin flavonoids. These are flavonoids with a structure based on a 1,2-diphenyl-2-propan-2-one. Based on a literature review very few articles have been published on 3'-Hydroxy-O-desmethylangolensin. |
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Structure | CC(C(=O)C1=C(O)C(O)=C(O)C=C1)C1=CC=C(O)C=C1 InChI=1S/C15H14O5/c1-8(9-2-4-10(16)5-3-9)13(18)11-6-7-12(17)15(20)14(11)19/h2-8,16-17,19-20H,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C15H14O5 |
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Average Molecular Weight | 274.2687 |
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Monoisotopic Molecular Weight | 274.084123558 |
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IUPAC Name | 2-(4-hydroxyphenyl)-1-(2,3,4-trihydroxyphenyl)propan-1-one |
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Traditional Name | 2-(4-hydroxyphenyl)-1-(2,3,4-trihydroxyphenyl)propan-1-one |
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CAS Registry Number | Not Available |
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SMILES | CC(C(=O)C1=C(O)C(O)=C(O)C=C1)C1=CC=C(O)C=C1 |
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InChI Identifier | InChI=1S/C15H14O5/c1-8(9-2-4-10(16)5-3-9)13(18)11-6-7-12(17)15(20)14(11)19/h2-8,16-17,19-20H,1H3 |
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InChI Key | XTSWJTBIEXVATN-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as alpha-methyldeoxybenzoin flavonoids. These are flavonoids with a structure based on a 1,2-diphenyl-2-propan-2-one. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Alpha-methyldeoxybenzoin flavonoids |
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Sub Class | Not Available |
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Direct Parent | Alpha-methyldeoxybenzoin flavonoids |
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Alternative Parents | |
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Substituents | - Alpha-methyldeoxybenzoin flavonoid
- Stilbene
- Alkyl-phenylketone
- 5-unsubstituted pyrrogallol
- Benzenetriol
- Phenylketone
- Phenylpropane
- Pyrogallol derivative
- Benzoyl
- Aryl alkyl ketone
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Vinylogous acid
- Ketone
- Polyol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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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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3'-Hydroxy-O-desmethylangolensin,1TMS,isomer #1 | CC(C(=O)C1=CC=C(O)C(O)=C1O[Si](C)(C)C)C1=CC=C(O)C=C1 | 2663.4 | Semi standard non polar | 33892256 | 3'-Hydroxy-O-desmethylangolensin,1TMS,isomer #2 | CC(C(=O)C1=CC=C(O)C(O[Si](C)(C)C)=C1O)C1=CC=C(O)C=C1 | 2641.8 | Semi standard non polar | 33892256 | 3'-Hydroxy-O-desmethylangolensin,1TMS,isomer #3 | CC(C(=O)C1=CC=C(O[Si](C)(C)C)C(O)=C1O)C1=CC=C(O)C=C1 | 2684.6 | Semi standard non polar | 33892256 | 3'-Hydroxy-O-desmethylangolensin,1TMS,isomer #4 | CC(C(=O)C1=CC=C(O)C(O)=C1O)C1=CC=C(O[Si](C)(C)C)C=C1 | 2637.8 | Semi standard non polar | 33892256 | 3'-Hydroxy-O-desmethylangolensin,2TMS,isomer #1 | CC(C(=O)C1=CC=C(O[Si](C)(C)C)C(O)=C1O[Si](C)(C)C)C1=CC=C(O)C=C1 | 2583.6 | Semi standard non polar | 33892256 | 3'-Hydroxy-O-desmethylangolensin,2TMS,isomer #2 | CC(C(=O)C1=CC=C(O)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)C1=CC=C(O)C=C1 | 2558.1 | Semi standard non polar | 33892256 | 3'-Hydroxy-O-desmethylangolensin,2TMS,isomer #3 | CC(C(=O)C1=CC=C(O)C(O)=C1O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1 | 2553.1 | Semi standard non polar | 33892256 | 3'-Hydroxy-O-desmethylangolensin,2TMS,isomer #4 | CC(C(=O)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O)C1=CC=C(O)C=C1 | 2581.1 | Semi standard non polar | 33892256 | 3'-Hydroxy-O-desmethylangolensin,2TMS,isomer #5 | CC(C(=O)C1=CC=C(O)C(O[Si](C)(C)C)=C1O)C1=CC=C(O[Si](C)(C)C)C=C1 | 2598.2 | Semi standard non polar | 33892256 | 3'-Hydroxy-O-desmethylangolensin,2TMS,isomer #6 | CC(C(=O)C1=CC=C(O[Si](C)(C)C)C(O)=C1O)C1=CC=C(O[Si](C)(C)C)C=C1 | 2629.4 | Semi standard non polar | 33892256 | 3'-Hydroxy-O-desmethylangolensin,3TMS,isomer #1 | CC(C(=O)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)C1=CC=C(O)C=C1 | 2589.6 | Semi standard non polar | 33892256 | 3'-Hydroxy-O-desmethylangolensin,3TMS,isomer #2 | CC(C(=O)C1=CC=C(O[Si](C)(C)C)C(O)=C1O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1 | 2608.3 | Semi standard non polar | 33892256 | 3'-Hydroxy-O-desmethylangolensin,3TMS,isomer #3 | CC(C(=O)C1=CC=C(O)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1 | 2601.2 | Semi standard non polar | 33892256 | 3'-Hydroxy-O-desmethylangolensin,3TMS,isomer #4 | CC(C(=O)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O)C1=CC=C(O[Si](C)(C)C)C=C1 | 2607.8 | Semi standard non polar | 33892256 | 3'-Hydroxy-O-desmethylangolensin,4TMS,isomer #1 | CC(C(=O)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1 | 2648.3 | Semi standard non polar | 33892256 | 3'-Hydroxy-O-desmethylangolensin,1TBDMS,isomer #1 | CC(C(=O)C1=CC=C(O)C(O)=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1 | 2954.2 | Semi standard non polar | 33892256 | 3'-Hydroxy-O-desmethylangolensin,1TBDMS,isomer #2 | CC(C(=O)C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1O)C1=CC=C(O)C=C1 | 2936.0 | Semi standard non polar | 33892256 | 3'-Hydroxy-O-desmethylangolensin,1TBDMS,isomer #3 | CC(C(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1O)C1=CC=C(O)C=C1 | 2976.9 | Semi standard non polar | 33892256 | 3'-Hydroxy-O-desmethylangolensin,1TBDMS,isomer #4 | CC(C(=O)C1=CC=C(O)C(O)=C1O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1 | 2948.5 | Semi standard non polar | 33892256 | 3'-Hydroxy-O-desmethylangolensin,2TBDMS,isomer #1 | CC(C(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1 | 3117.6 | Semi standard non polar | 33892256 | 3'-Hydroxy-O-desmethylangolensin,2TBDMS,isomer #2 | CC(C(=O)C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1 | 3087.6 | Semi standard non polar | 33892256 | 3'-Hydroxy-O-desmethylangolensin,2TBDMS,isomer #3 | CC(C(=O)C1=CC=C(O)C(O)=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1 | 3126.9 | Semi standard non polar | 33892256 | 3'-Hydroxy-O-desmethylangolensin,2TBDMS,isomer #4 | CC(C(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O)C1=CC=C(O)C=C1 | 3116.5 | Semi standard non polar | 33892256 | 3'-Hydroxy-O-desmethylangolensin,2TBDMS,isomer #5 | CC(C(=O)C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1 | 3180.1 | Semi standard non polar | 33892256 | 3'-Hydroxy-O-desmethylangolensin,2TBDMS,isomer #6 | CC(C(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1 | 3213.5 | Semi standard non polar | 33892256 | 3'-Hydroxy-O-desmethylangolensin,3TBDMS,isomer #1 | CC(C(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1 | 3311.1 | Semi standard non polar | 33892256 | 3'-Hydroxy-O-desmethylangolensin,3TBDMS,isomer #2 | CC(C(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1 | 3404.3 | Semi standard non polar | 33892256 | 3'-Hydroxy-O-desmethylangolensin,3TBDMS,isomer #3 | CC(C(=O)C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1 | 3379.0 | Semi standard non polar | 33892256 | 3'-Hydroxy-O-desmethylangolensin,3TBDMS,isomer #4 | CC(C(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1 | 3388.4 | Semi standard non polar | 33892256 | 3'-Hydroxy-O-desmethylangolensin,4TBDMS,isomer #1 | CC(C(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1 | 3609.8 | 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 - 3'-Hydroxy-O-desmethylangolensin GC-MS (Non-derivatized) - 70eV, Positive | splash10-0udi-1900000000-7d2c9f0ded598247b1d6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3'-Hydroxy-O-desmethylangolensin GC-MS (4 TMS) - 70eV, Positive | splash10-0002-3321290000-087c2af68afa1697533a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3'-Hydroxy-O-desmethylangolensin GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3'-Hydroxy-O-desmethylangolensin 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 - 3'-Hydroxy-O-desmethylangolensin 10V, Positive-QTOF | splash10-004i-0490000000-08475c76bba52b467fa5 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Hydroxy-O-desmethylangolensin 20V, Positive-QTOF | splash10-0002-1920000000-b8ca1b74c840f47446ef | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Hydroxy-O-desmethylangolensin 40V, Positive-QTOF | splash10-00r2-3900000000-120945ad4ffa0ab30448 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Hydroxy-O-desmethylangolensin 10V, Negative-QTOF | splash10-00di-0190000000-2fc986d9f80221fd165e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Hydroxy-O-desmethylangolensin 20V, Negative-QTOF | splash10-00di-0490000000-86a8620b626485cbdf9b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Hydroxy-O-desmethylangolensin 40V, Negative-QTOF | splash10-00vl-8910000000-21ffc58aa42ccae895f1 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Hydroxy-O-desmethylangolensin 10V, Negative-QTOF | splash10-00di-0090000000-e5a107574878ef334be7 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Hydroxy-O-desmethylangolensin 20V, Negative-QTOF | splash10-00di-2790000000-9964e61b208e307d80cc | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Hydroxy-O-desmethylangolensin 40V, Negative-QTOF | splash10-014l-5910000000-96feafb690f50376b7a5 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Hydroxy-O-desmethylangolensin 10V, Positive-QTOF | splash10-004i-0290000000-118a1d330004f0cad6e3 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Hydroxy-O-desmethylangolensin 20V, Positive-QTOF | splash10-00di-1900000000-d9e896253e17afd8479a | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Hydroxy-O-desmethylangolensin 40V, Positive-QTOF | splash10-00di-3900000000-ff295ed0d4761e113d7f | 2021-09-25 | Wishart Lab | View Spectrum |
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General References | - Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]
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