Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 22:29:40 UTC |
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Update Date | 2021-09-26 22:53:53 UTC |
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HMDB ID | HMDB0245424 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2,3,4-Trihydroxybenzophenone |
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Description | 2,3,4-Trihydroxybenzophenone belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. Based on a literature review very few articles have been published on 2,3,4-Trihydroxybenzophenone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,3,4-trihydroxybenzophenone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,3,4-Trihydroxybenzophenone is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | OC1=C(O)C(O)=C(C=C1)C(=O)C1=CC=CC=C1 InChI=1S/C13H10O4/c14-10-7-6-9(12(16)13(10)17)11(15)8-4-2-1-3-5-8/h1-7,14,16-17H |
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Synonyms | Value | Source |
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234-Trihydroxybenzophenone | HMDB | Phenyl(234-trihydroxyphenyl)methanone | HMDB |
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Chemical Formula | C13H10O4 |
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Average Molecular Weight | 230.219 |
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Monoisotopic Molecular Weight | 230.057908802 |
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IUPAC Name | 4-benzoylbenzene-1,2,3-triol |
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Traditional Name | 4-benzoylbenzene-1,2,3-triol |
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CAS Registry Number | Not Available |
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SMILES | OC1=C(O)C(O)=C(C=C1)C(=O)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C13H10O4/c14-10-7-6-9(12(16)13(10)17)11(15)8-4-2-1-3-5-8/h1-7,14,16-17H |
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InChI Key | HTQNYBBTZSBWKL-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzophenones |
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Direct Parent | Benzophenones |
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Alternative Parents | |
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Substituents | - Benzophenone
- Diphenylmethane
- Aryl-phenylketone
- Benzenetriol
- Pyrogallol derivative
- 5-unsubstituted pyrrogallol
- Aryl ketone
- Benzoyl
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Vinylogous acid
- Ketone
- Polyol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen 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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Not Available | 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 IndicesUnderivatized |
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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 - 2,3,4-Trihydroxybenzophenone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0zfr-2950000000-0130e887d7b345756a84 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3,4-Trihydroxybenzophenone GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3,4-Trihydroxybenzophenone GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3,4-Trihydroxybenzophenone GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3,4-Trihydroxybenzophenone GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3,4-Trihydroxybenzophenone GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3,4-Trihydroxybenzophenone GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3,4-Trihydroxybenzophenone GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3,4-Trihydroxybenzophenone GC-MS (TMS_3_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3,4-Trihydroxybenzophenone GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3,4-Trihydroxybenzophenone GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3,4-Trihydroxybenzophenone GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3,4-Trihydroxybenzophenone GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3,4-Trihydroxybenzophenone GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3,4-Trihydroxybenzophenone GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3,4-Trihydroxybenzophenone GC-MS (TBDMS_3_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental LC-MS/MS | LC-MS/MS Spectrum - 2,3,4-Trihydroxybenzophenone 30V, Negative-QTOF | splash10-004u-4960000000-4001b621ce0cf99e7c80 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 2,3,4-Trihydroxybenzophenone 15V, Negative-QTOF | splash10-004i-1590000000-13685e5b12db43259871 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 2,3,4-Trihydroxybenzophenone 45V, Negative-QTOF | splash10-000f-9710000000-8905b9de8cdb9b8e117f | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 2,3,4-Trihydroxybenzophenone 60V, Negative-QTOF | splash10-0006-9200000000-c8a56d380db6873683ec | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 2,3,4-Trihydroxybenzophenone 75V, Negative-QTOF | splash10-0006-9000000000-019eeb3de1e7fbceb2de | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 2,3,4-Trihydroxybenzophenone 90V, Negative-QTOF | splash10-0006-9000000000-364f5a0144dbf79df7d1 | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,4-Trihydroxybenzophenone 10V, Negative-QTOF | splash10-004i-0190000000-67e8dac5a8c1565bc7de | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,4-Trihydroxybenzophenone 20V, Negative-QTOF | splash10-004i-1790000000-1f9f46ea9cd3903028e0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,4-Trihydroxybenzophenone 40V, Negative-QTOF | splash10-004i-7900000000-ddd0754efccd2e3bcee7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,4-Trihydroxybenzophenone 10V, Negative-QTOF | splash10-004i-0090000000-b29cad5020b201a2ccb8 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,4-Trihydroxybenzophenone 20V, Negative-QTOF | splash10-004i-0390000000-8cae227a55d17ec03ffb | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,4-Trihydroxybenzophenone 40V, Negative-QTOF | splash10-004i-9800000000-0c0bc6c7f56aa8b814b5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,4-Trihydroxybenzophenone 10V, Positive-QTOF | splash10-001i-0490000000-8209069e0d23f86e4d1a | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,4-Trihydroxybenzophenone 20V, Positive-QTOF | splash10-0a4i-0920000000-cf4ffc6c23e1a762b36f | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,4-Trihydroxybenzophenone 40V, Positive-QTOF | splash10-0a4i-5900000000-55272301887e02e42066 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,4-Trihydroxybenzophenone 10V, Positive-QTOF | splash10-001i-0190000000-49d8e1ab35beea74fd86 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,4-Trihydroxybenzophenone 20V, Positive-QTOF | splash10-0a4i-0900000000-610677f847fd97764a8d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,4-Trihydroxybenzophenone 40V, Positive-QTOF | splash10-056r-9400000000-7fff455932758c054222 | 2021-10-12 | Wishart Lab | View Spectrum |
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