Record Information |
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Version | 1.0 |
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Created at | 2022-04-29 04:29:24 UTC |
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Updated at | 2022-04-29 04:29:24 UTC |
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NP-MRD ID | NP0083447 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4-Hydroxyhippuric acid |
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Description | 4-Hydroxyhippuric acid, also known as 4-hydroxybenzoylglycine or 4-hydroxyhippate, belongs to the class of organic compounds known as hippuric acids. Hippuric acids are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine. 4-Hydroxyhippuric acid is found in Ginkgo biloba and Homo sapiens (Urine). It was first documented in 1984 (PMID: 6547446). 4-Hydroxyhippuric acid is an extremely weak basic (essentially neutral) compound (based on its pKa) (PMID: 22770225) (PMID: 20615997) (PMID: 2620456) (PMID: 22932811). |
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Structure | OC(=O)CNC(=O)C1=CC=C(O)C=C1 InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) |
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Synonyms | Value | Source |
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4-Hydroxybenzoylglycine | ChEBI | 4-Hydroxyhippate | Generator | 4-Hydroxyhippic acid | Generator | 2-[(4-Hydroxyphenyl)carbonylamino]acetic acid | HMDB | 2-[(4-Hydroxyphenyl)formamido]acetic acid | HMDB | 4-Hydroxyhippurate | HMDB | 4-OH-Hippuric acid | HMDB | N-(4-Hydroxybenzoyl)glycine | HMDB | p-Hydroxy-hippuric acid | HMDB | [(4-Hydroxybenzoyl)amino]acetic acid | HMDB | p-Hydroxyhippuric acid | HMDB | 4-Hydroxyhippuric acid | ChEBI | p-Hydroxyhippate | Generator | p-Hydroxyhippic acid | Generator | 4'-Hydroxyhippurate | HMDB | 4'-Hydroxyhippuric acid | HMDB | 4’-Hydroxyhippurate | HMDB | 4’-Hydroxyhippuric acid | HMDB | N-(p-Hydroxybenzoyl)glycine | HMDB | p-Hydroxyhippurate | HMDB | 2-[(4-Hydroxybenzoyl)amino]acetic acid | | 4'-Hydroxhippuric acid | | 2-(4-Hydroxybenzamido)acetic acid | |
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Chemical Formula | C9H9NO4 |
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Average Mass | 195.1721 Da |
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Monoisotopic Mass | 195.05316 Da |
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IUPAC Name | 2-[(4-hydroxyphenyl)formamido]acetic acid |
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Traditional Name | [(4-hydroxyphenyl)formamido]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)CNC(=O)C1=CC=C(O)C=C1 |
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InChI Identifier | InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) |
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InChI Key | ZMHLUFWWWPBTIU-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as hippuric acids. Hippuric acids are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine. |
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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 | Benzoic acids and derivatives |
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Direct Parent | Hippuric acids |
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Alternative Parents | |
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Substituents | - Hippuric acid
- N-acyl-alpha-amino acid
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid or derivatives
- Benzoyl
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Carboxamide group
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Organic oxide
- Organic nitrogen compound
- Organopnictogen compound
- Carbonyl group
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen 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 | Not Available |
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Experimental 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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Predicted Properties | |
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General References | - Roux A, Xu Y, Heilier JF, Olivier MF, Ezan E, Tabet JC, Junot C: Annotation of the human adult urinary metabolome and metabolite identification using ultra high performance liquid chromatography coupled to a linear quadrupole ion trap-Orbitrap mass spectrometer. Anal Chem. 2012 Aug 7;84(15):6429-37. doi: 10.1021/ac300829f. Epub 2012 Jul 17. [PubMed:22770225 ]
- van Duynhoven J, Vaughan EE, Jacobs DM, Kemperman RA, van Velzen EJ, Gross G, Roger LC, Possemiers S, Smilde AK, Dore J, Westerhuis JA, Van de Wiele T: Metabolic fate of polyphenols in the human superorganism. Proc Natl Acad Sci U S A. 2011 Mar 15;108 Suppl 1:4531-8. doi: 10.1073/pnas.1000098107. Epub 2010 Jun 25. [PubMed:20615997 ]
- Schoots AC, De Vries PM, Thiemann R, Hazejager WA, Visser SL, Oe PL: Biochemical and neurophysiological parameters in hemodialyzed patients with chronic renal failure. Clin Chim Acta. 1989 Oct 31;185(1):91-107. doi: 10.1016/0009-8981(89)90134-4. [PubMed:2620456 ]
- Liebich HM, Pickert A, Tetschner B: Gas chromatographic and gas chromatographic-mass spectrometric analysis of organic acids in plasma of patients with chronic renal failure. J Chromatogr. 1984 Apr 27;289:259-66. doi: 10.1016/s0021-9673(00)95093-3. [PubMed:6547446 ]
- Jacobs DM, Spiesser L, Garnier M, de Roo N, van Dorsten F, Hollebrands B, van Velzen E, Draijer R, van Duynhoven J: SPE-NMR metabolite sub-profiling of urine. Anal Bioanal Chem. 2012 Nov;404(8):2349-61. doi: 10.1007/s00216-012-6339-2. Epub 2012 Aug 31. [PubMed:22932811 ]
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