Record Information |
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Version |
1.0 |
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Update Date |
1/22/2018 11:54:54 AM |
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Metabolite ID | PAMDB110744 |
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Identification |
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Name: |
4-hydroxyphenylpyruvate |
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Description: | A 2-oxo monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of 3-(4-hydroxyphenyl)pyruvic acid. |
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Structure |
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Synonyms: | -
p-hydroxyphenylpyruvic acid
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3-(4-hydroxyphenyl)pyruvate
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hydroxyphenylpyruvate
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p-hydroxyphenylpyruvate
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Chemical Formula: |
C9H7O4
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Average Molecular Weight: |
179.15 |
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Monoisotopic Molecular
Weight: |
180.0422587452 |
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InChI Key: |
KKADPXVIOXHVKN-UHFFFAOYSA-M |
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InChI: |
InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)/p-1 |
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CAS
number: |
156-39-8 |
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IUPAC Name: | 3-(4-hydroxyphenyl)-2-oxopropanoate |
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Traditional IUPAC Name: |
4-hydroxyphenylpyruvic acid |
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SMILES: | C1(C(CC(C([O-])=O)=O)=CC=C(C=1)O) |
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Chemical Taxonomy |
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Taxonomy Description | This compound belongs to the class of chemical entities known as phenylpyruvic acid derivatives. These are compounds containing a phenylpyruvic acid moiety, which consists of a phenyl group substituted at the second position by an pyruvic acid. |
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Kingdom |
Chemical entities |
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Super Class | Organic compounds |
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Class |
Benzenoids |
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Sub Class | Benzene and substituted derivatives |
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Direct Parent |
Phenylpyruvic acid derivatives |
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Alternative Parents |
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Substituents |
- Phenylpyruvate
- 3-phenylpropanoic-acid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Alpha-keto acid
- Keto acid
- Alpha-hydroxy ketone
- Ketone
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework |
Aromatic homomonocyclic compounds |
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External Descriptors |
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Physical Properties |
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State: |
Solid |
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Charge: | -1 |
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Melting point: |
219 - 220 °C |
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Experimental Properties: |
Property | Value | Reference |
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Melting Point | 219 - 220 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties |
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Biological Properties |
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Cellular Locations: |
Not Available |
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Reactions: | |
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Pathways: |
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Spectra |
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Spectra: |
Spectrum Type | Description | Splash Key | |
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GC-MS | GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) | splash10-002f-1920000000-75b07d9c09371340939f | View in MoNA |
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GC-MS | GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS) | splash10-00xr-9340000000-087aad2497b3493d27c0 | View in MoNA |
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GC-MS | GC-MS Spectrum - GC-MS (1 MEOX; 2 TMS) | splash10-002o-5910000000-fd1e55c84c79bfeca559 | View in MoNA |
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GC-MS | GC-MS Spectrum - GC-MS (1 MEOX; 2 TMS) | splash10-002f-1941000000-2b4c87544657895fcaf6 | View in MoNA |
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GC-MS | GC-MS Spectrum - GC-MS (1 MEOX; 3 TMS) | splash10-014i-3492100000-483bdcea11d60fe4d306 | View in MoNA |
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GC-MS | GC-MS Spectrum - GC-MS (1 MEOX; 3 TMS) | splash10-014i-6791000000-ddc0a3b695cd1d0769f2 | View in MoNA |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS | Not Available |
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LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 10V, Negative (Annotated) | splash10-0a4i-0900000000-12033042c41b550bed42 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated) | splash10-0a4i-0900000000-6e8a3701c6d254cc824d | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Negative (Annotated) | splash10-0560-1900000000-8082c68e259d24234d05 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative | splash10-004i-0900000000-2416d7f64101b9473cbb | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative | splash10-0a4i-2900000000-b4c21b3d9751b9e56d67 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative | splash10-0005-9400000000-708e258e692a0abfbc92 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative | splash10-0002-9100000000-7d75e23ae6944c1e9c6d | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative | splash10-001m-9000000000-fb80dcbab23323a042af | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-08gr-0900000000-be3cb913118057f499d1 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-06rj-0900000000-6bebea0fda2ef3a2263b | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a6r-6900000000-ede11b81a97e891c66e3 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0900000000-2584f872c980915c1739 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01s9-1900000000-249c71cfa9cefe2a8020 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001l-3900000000-66991d861a91be9b9286 | View in MoNA |
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MS | Mass Spectrum (Electron Ionization) | splash10-0a59-5900000000-6c003e26816579df31ca | View in MoNA |
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1D NMR | 1H NMR Spectrum | Not Available |
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1D NMR | 1H NMR Spectrum | Not Available |
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1D NMR | 13C NMR Spectrum | Not Available |
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2D NMR | [1H,1H] 2D NMR Spectrum | Not Available |
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2D NMR | [1H,13C] 2D NMR Spectrum | Not Available |
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References |
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References: |
- Graham DE, Xu H, White RH (2003)Identification of the 7,8-didemethyl-8-hydroxy-5-deazariboflavin synthase required for coenzyme F(420) biosynthesis. Archives of microbiology 180, Pubmed: 14593448
- Choi KP, Kendrick N, Daniels L (2002)Demonstration that fbiC is required by Mycobacterium bovis BCG for coenzyme F(420) and FO biosynthesis. Journal of bacteriology 184, Pubmed: 11948155
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Synthesis Reference: |
Billek, Gerhard. p-Hydroxyphenylpyruvic acid. Organic Syntheses (1963), 43 49-54. |
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Material Safety Data Sheet (MSDS) |
Download (PDF) |
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Links |
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External Links: |
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