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 21:10:22 UTC |
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Update Date | 2021-09-26 22:51:22 UTC |
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HMDB ID | HMDB0243965 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1-Nitrohydroxyphenyl-N-benzoylalanine |
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Description | 1-Nitrohydroxyphenyl-N-benzoylalanine belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on 1-Nitrohydroxyphenyl-N-benzoylalanine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-nitrohydroxyphenyl-n-benzoylalanine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Nitrohydroxyphenyl-N-benzoylalanine 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 | OC(=O)C(CC1=CC(=C(O)C=C1)[N+]([O-])=O)NC(=O)C1=CC=CC=C1 InChI=1S/C16H14N2O6/c19-14-7-6-10(9-13(14)18(23)24)8-12(16(21)22)17-15(20)11-4-2-1-3-5-11/h1-7,9,12,19H,8H2,(H,17,20)(H,21,22) |
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Synonyms | Not Available |
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Chemical Formula | C16H14N2O6 |
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Average Molecular Weight | 330.296 |
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Monoisotopic Molecular Weight | 330.085186179 |
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IUPAC Name | 3-(4-hydroxy-3-nitrophenyl)-2-(phenylformamido)propanoic acid |
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Traditional Name | 3-(4-hydroxy-3-nitrophenyl)-2-(phenylformamido)propanoic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)C(CC1=CC(=C(O)C=C1)[N+]([O-])=O)NC(=O)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C16H14N2O6/c19-14-7-6-10(9-13(14)18(23)24)8-12(16(21)22)17-15(20)11-4-2-1-3-5-11/h1-7,9,12,19H,8H2,(H,17,20)(H,21,22) |
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InChI Key | CYNAPIVXKRLDER-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | Tyrosine and derivatives |
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Alternative Parents | |
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Substituents | - Tyrosine or derivatives
- Phenylalanine or derivatives
- N-acyl-alpha-amino acid
- N-acyl-alpha amino acid or derivatives
- 3-phenylpropanoic-acid
- Amphetamine or derivatives
- Nitrophenol
- Nitrobenzene
- Nitroaromatic compound
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Organic nitro compound
- C-nitro compound
- Propargyl-type 1,3-dipolar organic compound
- Allyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Carboximidic acid
- Carboximidic acid derivative
- Organic oxoazanium
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic salt
- Carbonyl group
- Organic oxygen compound
- Organic nitrogen compound
- Organic oxide
- Hydrocarbon derivative
- Organonitrogen compound
- Organooxygen compound
- Organic cation
- 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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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 SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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1-Nitrohydroxyphenyl-N-benzoylalanine,3TMS,isomer #1 | C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C([N+](=O)[O-])=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C | 2911.1 | Semi standard non polar | 33892256 | 1-Nitrohydroxyphenyl-N-benzoylalanine,3TMS,isomer #1 | C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C([N+](=O)[O-])=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C | 2838.3 | Standard non polar | 33892256 | 1-Nitrohydroxyphenyl-N-benzoylalanine,3TMS,isomer #1 | C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C([N+](=O)[O-])=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C | 3321.6 | Standard polar | 33892256 | 1-Nitrohydroxyphenyl-N-benzoylalanine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C([N+](=O)[O-])=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C | 3604.1 | Semi standard non polar | 33892256 | 1-Nitrohydroxyphenyl-N-benzoylalanine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C([N+](=O)[O-])=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C | 3444.3 | Standard non polar | 33892256 | 1-Nitrohydroxyphenyl-N-benzoylalanine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C([N+](=O)[O-])=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C | 3532.7 | Standard polar | 33892256 |
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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 - 1-Nitrohydroxyphenyl-N-benzoylalanine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-0910000000-75abffdbfbd5ee76abdb | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Nitrohydroxyphenyl-N-benzoylalanine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Nitrohydroxyphenyl-N-benzoylalanine GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Nitrohydroxyphenyl-N-benzoylalanine GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Nitrohydroxyphenyl-N-benzoylalanine GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Nitrohydroxyphenyl-N-benzoylalanine GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Nitrohydroxyphenyl-N-benzoylalanine GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Nitrohydroxyphenyl-N-benzoylalanine GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Nitrohydroxyphenyl-N-benzoylalanine GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Nitrohydroxyphenyl-N-benzoylalanine GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Nitrohydroxyphenyl-N-benzoylalanine GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Nitrohydroxyphenyl-N-benzoylalanine GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Nitrohydroxyphenyl-N-benzoylalanine GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Nitrohydroxyphenyl-N-benzoylalanine GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum |
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