Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2012-09-12 03:36:51 UTC |
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Update Date | 2022-03-07 02:57:09 UTC |
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HMDB ID | HMDB0041695 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 6'-Hydroxy-O-desmethylangolensin |
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Description | 6'-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 6'-Hydroxy-O-desmethylangolensin. |
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Structure | CC(C(=O)C1=C(O)C=C(O)C=C1O)C1=CC=C(O)C=C1 InChI=1S/C15H14O5/c1-8(9-2-4-10(16)5-3-9)15(20)14-12(18)6-11(17)7-13(14)19/h2-8,16-19H,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-(2,4,6-trihydroxyphenyl)propan-1-one |
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Traditional Name | 2-(4-hydroxyphenyl)-1-(2,4,6-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=C(O)C=C1O)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)15(20)14-12(18)6-11(17)7-13(14)19/h2-8,16-19H,1H3 |
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InChI Key | IEFUAUZFJJOQMC-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
- Acylphloroglucinol derivative
- Benzenetriol
- Phenylpropane
- Phloroglucinol derivative
- Phenylketone
- Aryl alkyl ketone
- Aryl ketone
- Benzoyl
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- 1-hydroxy-4-unsubstituted benzenoid
- Benzenoid
- Monocyclic benzene moiety
- Vinylogous acid
- Ketone
- Polyol
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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 | | Show more...
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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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6'-Hydroxy-O-desmethylangolensin,1TMS,isomer #1 | CC(C(=O)C1=C(O)C=C(O)C=C1O[Si](C)(C)C)C1=CC=C(O)C=C1 | 2654.1 | Semi standard non polar | 33892256 | 6'-Hydroxy-O-desmethylangolensin,1TMS,isomer #2 | CC(C(=O)C1=C(O)C=C(O[Si](C)(C)C)C=C1O)C1=CC=C(O)C=C1 | 2655.9 | Semi standard non polar | 33892256 | 6'-Hydroxy-O-desmethylangolensin,1TMS,isomer #3 | CC(C(=O)C1=C(O)C=C(O)C=C1O)C1=CC=C(O[Si](C)(C)C)C=C1 | 2570.4 | Semi standard non polar | 33892256 | 6'-Hydroxy-O-desmethylangolensin,2TMS,isomer #1 | CC(C(=O)C1=C(O[Si](C)(C)C)C=C(O)C=C1O[Si](C)(C)C)C1=CC=C(O)C=C1 | 2598.1 | Semi standard non polar | 33892256 | 6'-Hydroxy-O-desmethylangolensin,2TMS,isomer #2 | CC(C(=O)C1=C(O)C=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C1=CC=C(O)C=C1 | 2547.4 | Semi standard non polar | 33892256 | 6'-Hydroxy-O-desmethylangolensin,2TMS,isomer #3 | CC(C(=O)C1=C(O)C=C(O)C=C1O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1 | 2529.2 | Semi standard non polar | 33892256 | 6'-Hydroxy-O-desmethylangolensin,2TMS,isomer #4 | CC(C(=O)C1=C(O)C=C(O[Si](C)(C)C)C=C1O)C1=CC=C(O[Si](C)(C)C)C=C1 | 2539.6 | Semi standard non polar | 33892256 | 6'-Hydroxy-O-desmethylangolensin,3TMS,isomer #1 | CC(C(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C1=CC=C(O)C=C1 | 2556.2 | Semi standard non polar | 33892256 | 6'-Hydroxy-O-desmethylangolensin,3TMS,isomer #2 | CC(C(=O)C1=C(O[Si](C)(C)C)C=C(O)C=C1O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1 | 2559.0 | Semi standard non polar | 33892256 | 6'-Hydroxy-O-desmethylangolensin,3TMS,isomer #3 | CC(C(=O)C1=C(O)C=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1 | 2541.4 | Semi standard non polar | 33892256 | 6'-Hydroxy-O-desmethylangolensin,4TMS,isomer #1 | CC(C(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1 | 2627.9 | Semi standard non polar | 33892256 | 6'-Hydroxy-O-desmethylangolensin,1TBDMS,isomer #1 | CC(C(=O)C1=C(O)C=C(O)C=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1 | 2943.0 | Semi standard non polar | 33892256 | 6'-Hydroxy-O-desmethylangolensin,1TBDMS,isomer #2 | CC(C(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C1O)C1=CC=C(O)C=C1 | 2942.5 | Semi standard non polar | 33892256 | 6'-Hydroxy-O-desmethylangolensin,1TBDMS,isomer #3 | CC(C(=O)C1=C(O)C=C(O)C=C1O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1 | 2884.2 | Semi standard non polar | 33892256 | 6'-Hydroxy-O-desmethylangolensin,2TBDMS,isomer #1 | CC(C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1 | 3130.9 | Semi standard non polar | 33892256 | 6'-Hydroxy-O-desmethylangolensin,2TBDMS,isomer #2 | CC(C(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1 | 3064.6 | Semi standard non polar | 33892256 | 6'-Hydroxy-O-desmethylangolensin,2TBDMS,isomer #3 | CC(C(=O)C1=C(O)C=C(O)C=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1 | 3076.6 | Semi standard non polar | 33892256 | 6'-Hydroxy-O-desmethylangolensin,2TBDMS,isomer #4 | CC(C(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C1O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1 | 3145.9 | Semi standard non polar | 33892256 | 6'-Hydroxy-O-desmethylangolensin,3TBDMS,isomer #1 | CC(C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1 | 3272.2 | Semi standard non polar | 33892256 | 6'-Hydroxy-O-desmethylangolensin,3TBDMS,isomer #2 | CC(C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1 | 3333.3 | Semi standard non polar | 33892256 | 6'-Hydroxy-O-desmethylangolensin,3TBDMS,isomer #3 | CC(C(=O)C1=C(O)C=C(O[Si](C)(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 | 3341.6 | Semi standard non polar | 33892256 | 6'-Hydroxy-O-desmethylangolensin,4TBDMS,isomer #1 | CC(C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(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 | 3574.2 | Semi standard non polar | 33892256 |
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Spectra |
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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 - 6'-Hydroxy-O-desmethylangolensin GC-MS (Non-derivatized) - 70eV, Positive | splash10-0udi-2900000000-ebb5bb2632a486e4274d | 2017-07-27 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6'-Hydroxy-O-desmethylangolensin GC-MS (4 TMS) - 70eV, Positive | splash10-0002-5522290000-cbfb0afdd249309c6cea | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6'-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 - 6'-Hydroxy-O-desmethylangolensin 10V, Positive-QTOF | splash10-004i-0290000000-81570553703952a0d233 | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6'-Hydroxy-O-desmethylangolensin 20V, Positive-QTOF | splash10-0ufs-0950000000-1fba8c295a95ebcd6730 | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6'-Hydroxy-O-desmethylangolensin 40V, Positive-QTOF | splash10-0udj-3900000000-a2718e794373ac91969d | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6'-Hydroxy-O-desmethylangolensin 10V, Negative-QTOF | splash10-00di-0290000000-52b950d625d409dc95fd | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6'-Hydroxy-O-desmethylangolensin 20V, Negative-QTOF | splash10-004i-0930000000-8dbece1307963e1d7437 | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6'-Hydroxy-O-desmethylangolensin 40V, Negative-QTOF | splash10-004l-3910000000-71bcadf997d342ab4585 | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6'-Hydroxy-O-desmethylangolensin 10V, Positive-QTOF | splash10-00fr-0930000000-a95757856b127a93263b | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6'-Hydroxy-O-desmethylangolensin 20V, Positive-QTOF | splash10-00di-0900000000-cf64c2eed153171dac55 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6'-Hydroxy-O-desmethylangolensin 40V, Positive-QTOF | splash10-0umi-6900000000-c7633facbbee4fa044c2 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6'-Hydroxy-O-desmethylangolensin 10V, Negative-QTOF | splash10-00di-0090000000-7dbb1e549f6404042b70 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6'-Hydroxy-O-desmethylangolensin 20V, Negative-QTOF | splash10-00di-2970000000-b46231811dbfaf81f802 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6'-Hydroxy-O-desmethylangolensin 40V, Negative-QTOF | splash10-00kf-8900000000-7581bbc42382f7593c34 | 2021-09-25 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Urine | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Normal | | details | Urine | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Female | Normal | | details | Urine | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Normal | | details | Urine | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Not Available | Normal | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB029860 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 19283896 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 20601635 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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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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