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 23:37:06 UTC |
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Update Date | 2021-09-26 22:55:47 UTC |
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HMDB ID | HMDB0246602 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 4,4'-Dihydroxyantipyrine |
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Description | 4-hydroxy-2-(4-hydroxyphenyl)-1,5-dimethyl-2,3-dihydro-1H-pyrazol-3-one belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. Based on a literature review very few articles have been published on 4-hydroxy-2-(4-hydroxyphenyl)-1,5-dimethyl-2,3-dihydro-1H-pyrazol-3-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4,4'-dihydroxyantipyrine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4,4'-Dihydroxyantipyrine 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 | CN1N(C(=O)C(O)=C1C)C1=CC=C(O)C=C1 InChI=1S/C11H12N2O3/c1-7-10(15)11(16)13(12(7)2)8-3-5-9(14)6-4-8/h3-6,14-15H,1-2H3 |
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Synonyms | Value | Source |
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4,4'-Dihydroxyphenazone | MeSH |
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Chemical Formula | C11H12N2O3 |
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Average Molecular Weight | 220.228 |
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Monoisotopic Molecular Weight | 220.084792254 |
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IUPAC Name | 4-hydroxy-2-(4-hydroxyphenyl)-1,5-dimethyl-2,3-dihydro-1H-pyrazol-3-one |
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Traditional Name | 4-hydroxy-2-(4-hydroxyphenyl)-1,5-dimethylpyrazol-3-one |
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CAS Registry Number | Not Available |
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SMILES | CN1N(C(=O)C(O)=C1C)C1=CC=C(O)C=C1 |
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InChI Identifier | InChI=1S/C11H12N2O3/c1-7-10(15)11(16)13(12(7)2)8-3-5-9(14)6-4-8/h3-6,14-15H,1-2H3 |
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InChI Key | ZXTYDPBZSLDXIN-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Azoles |
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Sub Class | Pyrazoles |
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Direct Parent | Phenylpyrazoles |
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Alternative Parents | |
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Substituents | - Phenylpyrazole
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Pyrazolinone
- Monocyclic benzene moiety
- Heteroaromatic compound
- Vinylogous amide
- Lactam
- Azacycle
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 | 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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 149.247 | 30932474 | DeepCCS | [M-H]- | 146.851 | 30932474 | DeepCCS | [M-2H]- | 179.946 | 30932474 | DeepCCS | [M+Na]+ | 155.159 | 30932474 |
Predicted 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 - 4,4'-Dihydroxyantipyrine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4l-3930000000-3232c3a1965776a73af1 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4,4'-Dihydroxyantipyrine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4,4'-Dihydroxyantipyrine GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4,4'-Dihydroxyantipyrine GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4,4'-Dihydroxyantipyrine GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4,4'-Dihydroxyantipyrine GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4,4'-Dihydroxyantipyrine GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4,4'-Dihydroxyantipyrine GC-MS (TBDMS_2_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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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4'-Dihydroxyantipyrine 10V, Positive-QTOF | splash10-00di-0090000000-693b983258a1195f0c26 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4'-Dihydroxyantipyrine 20V, Positive-QTOF | splash10-00di-0980000000-7b9dab4704760839b12f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4'-Dihydroxyantipyrine 40V, Positive-QTOF | splash10-0aor-9300000000-73389154702adc202353 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4'-Dihydroxyantipyrine 10V, Negative-QTOF | splash10-014i-0090000000-052047cd600a9f1792f6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4'-Dihydroxyantipyrine 20V, Negative-QTOF | splash10-0a4i-3910000000-048fd1b8d48afa1a6918 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4'-Dihydroxyantipyrine 40V, Negative-QTOF | splash10-0a4i-2900000000-208f6869440c6f1826c2 | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum |
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