Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 11:51:24 UTC |
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Update Date | 2022-09-22 17:44:24 UTC |
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HMDB ID | HMDB0253418 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid |
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Description | 3-(imidazol-5-yl)lactic acid, also known as imidazole lactate or a-hydroxy-1H-imidazolepropanoate, belongs to the class of organic compounds known as imidazolyl carboxylic acids and derivatives. These are organic compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an imidazole ring. 3-(imidazol-5-yl)lactic acid exists in all living organisms, ranging from bacteria to humans. 3-(imidazol-5-yl)lactic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a small amount of articles have been published on 3-(imidazol-5-yl)lactic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-hydroxy-3-(1h-imidazol-5-yl)propanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid 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 | InChI=1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11) |
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Synonyms | Value | Source |
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2-Hydroxy-3-(1H-imidazol-5-yl)-propanoic acid | ChEBI | 2-Hydroxy-3-[4-imidazolyl]-propanoate | ChEBI | alpha-Hydroxy-1H-imidazolepropanoic acid | ChEBI | Imidazole lactate | ChEBI | Imidazole lactic acid | ChEBI | 2-Hydroxy-3-(1H-imidazol-5-yl)-propanoate | Generator | 2-Hydroxy-3-[4-imidazolyl]-propanoic acid | Generator | a-Hydroxy-1H-imidazolepropanoate | Generator | a-Hydroxy-1H-imidazolepropanoic acid | Generator | alpha-Hydroxy-1H-imidazolepropanoate | Generator | Α-hydroxy-1H-imidazolepropanoate | Generator | Α-hydroxy-1H-imidazolepropanoic acid | Generator | 3-(Imidazol-5-yl)lactate | Generator |
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Chemical Formula | C6H8N2O3 |
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Average Molecular Weight | 156.1393 |
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Monoisotopic Molecular Weight | 156.053492132 |
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IUPAC Name | 2-hydroxy-3-(1H-imidazol-5-yl)propanoic acid |
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Traditional Name | 3-(imidazol-5-yl)lactic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(CC1=CN=CN1)C(O)=O |
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InChI Identifier | InChI=1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11) |
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InChI Key | ACZFBYCNAVEFLC-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as imidazolyl carboxylic acids and derivatives. These are organic compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an imidazole ring. |
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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 | Imidazoles |
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Direct Parent | Imidazolyl carboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Imidazolyl carboxylic acid derivative
- Alpha-hydroxy acid
- Hydroxy acid
- Heteroaromatic compound
- Secondary alcohol
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Azacycle
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Alcohol
- Organooxygen compound
- Organic oxide
- Carbonyl group
- Hydrocarbon derivative
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | |
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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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2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid,3TMS,isomer #1 | C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)O[Si](C)(C)C | 1830.0 | Semi standard non polar | 33892256 | 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid,3TMS,isomer #1 | C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)O[Si](C)(C)C | 1767.3 | Standard non polar | 33892256 | 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid,3TMS,isomer #1 | C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)O[Si](C)(C)C | 1999.9 | Standard polar | 33892256 | 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2513.3 | Semi standard non polar | 33892256 | 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2425.4 | Standard non polar | 33892256 | 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2323.9 | 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 - 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-001l-9200000000-cc7c62e4442f402319cb | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-11-04 | 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 - 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid 10V, Positive-QTOF | splash10-052r-0900000000-484edd35ea4dd5d294b4 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid 20V, Positive-QTOF | splash10-03ei-2900000000-0c0acef4d20cbdad7449 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid 40V, Positive-QTOF | splash10-0fc3-9100000000-070a6017ac3924b31896 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid 10V, Negative-QTOF | splash10-0a4i-1900000000-ebd9efa63828e9175ccc | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid 20V, Negative-QTOF | splash10-0bu9-6900000000-3bcd9f442c0100f1ac09 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid 40V, Negative-QTOF | splash10-053u-9100000000-8e015b6e5eff282b0e0e | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid 10V, Positive-QTOF | splash10-0bt9-0900000000-a4e1de6147071e0bc0da | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid 20V, Positive-QTOF | splash10-03e9-8900000000-8b53b826eee85f9bfeb2 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid 40V, Positive-QTOF | splash10-00lu-9000000000-735ddfcc5357e52f1cc7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid 10V, Negative-QTOF | splash10-0a4i-5900000000-bd676e3fea7267f8b509 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid 20V, Negative-QTOF | splash10-0006-9000000000-63c81a73a778652b102d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid 40V, Negative-QTOF | splash10-00kf-9000000000-38951cd0a20c5a1c4e33 | 2021-10-12 | Wishart Lab | View Spectrum |
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