Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:57 UTC |
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Update date | 2020-09-17 15:39:53 UTC |
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Primary ID | FDB013879 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Phloroglucinol |
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Description | 1,3,5-Trihydroxybenzene, also known as 1,3,5-benzenetriol or benzene-1,3,5-triol, belongs to the class of organic compounds known as phloroglucinols and derivatives. Phloroglucinols and derivatives are compounds containing a phloroglucinol (benzene-1,3,5-triol) moiety, which consists of a benzene ring bearing one hydroxyl group at positions 1,3, and 5. It is an organic compound that is used in the synthesis of pharmaceuticals and explosives. This molecule exists in two forms, or tautomers, 1,3,5-trihydroxybenzene, which has phenol-like, and 1,3,5-cyclohexanetrione (phloroglucin), which has ketone-like character. 1,3,5-Trihydroxybenzene has been found to be a metabolite in Pseudomonas (PMID: 15826166). 1,3,5-Trihydroxybenzene is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 1,3,5-Trihydroxybenzene is found, on average, in the highest concentration within garden onions. 1,3,5-Trihydroxybenzene has also been detected, but not quantified in, several different foods, such as carobs, highbush blueberries, soft-necked garlics, tarragons, and tea. This could make 1,3,5-trihydroxybenzene a potential biomarker for the consumption of these foods. These two tautomers are in equilibrium. Phloroglucinol is a useful intermediate because it is polyfunctional. Phloroglucinol is a benzenetriol. |
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CAS Number | 108-73-6 |
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Structure | |
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Synonyms | Synonym | Source |
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1,3,5-Trihydroxybenzene | db_source | Dilospan S | db_source | Phloroglucin | db_source | Phloroglucinol | db_source | Spasfon-Lyoc | db_source |
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Predicted Properties | |
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Chemical Formula | C6H6O3 |
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IUPAC name | benzene-1,3,5-triol |
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InChI Identifier | InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H |
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InChI Key | QCDYQQDYXPDABM-UHFFFAOYSA-N |
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Isomeric SMILES | OC1=CC(O)=CC(O)=C1 |
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Average Molecular Weight | 126.11 |
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Monoisotopic Molecular Weight | 126.031694058 |
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Classification |
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Classification | Not classified |
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Ontology |
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Disposition | Biological location: Source: |
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Role | Industrial application: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 57.14%; H 4.80%; O 38.06% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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GC-MS | Phloroglucinol, non-derivatized, GC-MS Spectrum | splash10-0037-1925000000-c724191b9103115057ca | Spectrum | GC-MS | Phloroglucinol, non-derivatized, GC-MS Spectrum | splash10-0037-1925000000-c724191b9103115057ca | Spectrum | Predicted GC-MS | Phloroglucinol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-004i-1900000000-dd0ed35d23318896d1b9 | Spectrum | Predicted GC-MS | Phloroglucinol, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-9266000000-2317d43ce1d2bdb60083 | Spectrum | Predicted GC-MS | Phloroglucinol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Phloroglucinol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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MS/MS | LC-MS/MS Spectrum - LC-ESI-QFT , positive | splash10-0002-9000000000-104015e2f367513be83d | 2020-07-21 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF 35V, positive | splash10-000o-9000000000-66ca2cf660ad4426c021 | 2020-07-21 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QFT , negative | splash10-0a4i-1900000000-d25737e313306ff2b48d | 2020-07-21 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 2V, negative | splash10-004i-1900000000-6a0b9a2f7d646e89cea4 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 2V, negative | splash10-004i-3900000000-d102992a3cf4a244a8c6 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 3V, negative | splash10-004i-7900000000-e4022d17507410f9dea6 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 4V, negative | splash10-0a6r-9500000000-efa09c9675e92917dc71 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 4V, negative | splash10-0a4i-9200000000-b8189deed5b441103a17 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 5V, negative | splash10-0a4i-9100000000-91c096b5c6bca93fb201 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 5V, negative | splash10-0a4i-9000000000-2dfdf462ad4af57dd4ee | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 6V, negative | splash10-0a4i-9000000000-0e5ee4e7603fdee5aa91 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 7V, negative | splash10-0a4i-9000000000-ee965d165837c624e0a4 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 8V, negative | splash10-0a4i-9000000000-42a5aadbd8a2700fcb8a | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 10V, negative | splash10-0a4i-9000000000-ced455fb5a135cb19c2e | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - n/a 8V, negative | splash10-001i-9000000000-23bf2d29b2666f3f65fa | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - QTOF 3V, positive | splash10-004i-0900000000-4e75317d3710eb5b0c50 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - QTOF 4V, positive | splash10-004i-0900000000-944db6cc318783777622 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - QTOF 5V, positive | splash10-004i-0900000000-c9f3189fb88bc03828f1 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - QTOF 7V, positive | splash10-004i-0900000000-11900ad61e01b6d4449b | 2020-07-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0900000000-85c95c94bd781f89f712 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0900000000-75dcf760031bb09416a1 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-2900000000-8f7164ec36db279bbbbf | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0900000000-09436c8cdb204e5cecb4 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0900000000-46ba64f6b6c946b31aae | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-6900000000-776dffab62c69a4b4b02 | 2016-08-03 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | 658 |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | JJJ54-P:JJJ54-P |
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EAFUS ID | Not Available |
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Dr. Duke ID | 1,3,5-TRIHYDROXY-BENZENE|PHLOROGLUCINOL |
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BIGG ID | Not Available |
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KNApSAcK ID | C00002665 |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004). — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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