Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-29 22:46:32 UTC |
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Update Date | 2022-09-22 18:35:14 UTC |
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HMDB ID | HMDB0304909 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 3-Hydroxyhippuric acid sulfate |
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Description | 3-hydroxyhippuric acid sulfate belongs to the class of organic compounds known as hippuric acids and derivatives. Hippuric acids and derivatives are compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine. Based on a literature review very few articles have been published on 3-hydroxyhippuric acid sulfate. |
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Structure | ON(CC(=O)OS(O)(=O)=O)C(=O)C1=CC=CC=C1 InChI=1S/C9H9NO7S/c11-8(17-18(14,15)16)6-10(13)9(12)7-4-2-1-3-5-7/h1-5,13H,6H2,(H,14,15,16) |
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Synonyms | Value | Source |
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3-Hydroxyhippate sulfate | Generator | 3-Hydroxyhippate sulphate | Generator | 3-Hydroxyhippic acid sulfuric acid | Generator | 3-Hydroxyhippic acid sulphuric acid | Generator |
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Chemical Formula | C9H9NO7S |
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Average Molecular Weight | 275.23 |
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Monoisotopic Molecular Weight | 275.009972808 |
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IUPAC Name | sulfo 2-(N-hydroxy-1-phenylformamido)acetate |
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Traditional Name | sulfo (N-hydroxy-1-phenylformamido)acetate |
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CAS Registry Number | Not Available |
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SMILES | ON(CC(=O)OS(O)(=O)=O)C(=O)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C9H9NO7S/c11-8(17-18(14,15)16)6-10(13)9(12)7-4-2-1-3-5-7/h1-5,13H,6H2,(H,14,15,16) |
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InChI Key | ZYEMKIHYSVDTSN-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as hippuric acids and derivatives. Hippuric acids and derivatives are compounds containing a hippuric acid or a derivative, with a structure characterized the presence 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 and derivatives |
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Alternative Parents | |
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Substituents | - Hippuric acid or derivatives
- Alpha-amino acid or derivatives
- Benzoyl
- Sulfuric acid ester
- Sulfuric acid monoester
- Organic sulfuric acid or derivatives
- Hydroxamic acid
- Carboxylic acid salt
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organic salt
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- 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 | Not Available |
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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 IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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3-Hydroxyhippuric acid sulfate,1TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)OC(=O)CN(O)C(=O)C1=CC=CC=C1 | 2304.2 | Semi standard non polar | 33892256 | 3-Hydroxyhippuric acid sulfate,1TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)OC(=O)CN(O)C(=O)C1=CC=CC=C1 | 2321.1 | Standard non polar | 33892256 | 3-Hydroxyhippuric acid sulfate,1TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)OC(=O)CN(O)C(=O)C1=CC=CC=C1 | 3525.5 | Standard polar | 33892256 | 3-Hydroxyhippuric acid sulfate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC(=O)CN(O)C(=O)C1=CC=CC=C1 | 2532.6 | Semi standard non polar | 33892256 | 3-Hydroxyhippuric acid sulfate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC(=O)CN(O)C(=O)C1=CC=CC=C1 | 2588.2 | Standard non polar | 33892256 | 3-Hydroxyhippuric acid sulfate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC(=O)CN(O)C(=O)C1=CC=CC=C1 | 3499.3 | Standard polar | 33892256 |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxyhippuric acid sulfate 10V, Positive-QTOF | splash10-0a4i-0900000000-dd2b67f62edca9272233 | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxyhippuric acid sulfate 20V, Positive-QTOF | splash10-0a4i-0900000000-e5615f151cc34df9906d | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxyhippuric acid sulfate 40V, Positive-QTOF | splash10-0pdi-9400000000-e3af41d6843301336b14 | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxyhippuric acid sulfate 10V, Negative-QTOF | splash10-00xs-4950000000-082a5cf56511bde362f2 | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxyhippuric acid sulfate 20V, Negative-QTOF | splash10-0002-9000000000-96e28824a6b3296e1ed0 | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxyhippuric acid sulfate 40V, Negative-QTOF | splash10-0002-9100000000-7a5607c015e24fec4013 | 2021-10-22 | Wishart Lab | View Spectrum |
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