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 12:28:26 UTC |
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Update Date | 2021-09-26 23:07:03 UTC |
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HMDB ID | HMDB0253672 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Isopilocarpinic acid |
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Description | Isopilocarpinic acid, also known as isopilocarpinate, 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. Based on a literature review a significant number of articles have been published on Isopilocarpinic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Isopilocarpinic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Isopilocarpinic 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 | CCC(C(CO)CC1=CN=CN1C)C(O)=O InChI=1S/C11H18N2O3/c1-3-10(11(15)16)8(6-14)4-9-5-12-7-13(9)2/h5,7-8,10,14H,3-4,6H2,1-2H3,(H,15,16) |
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Synonyms | Value | Source |
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Isopilocarpinate | Generator | 2-Ethyl-4-hydroxy-3-[(1-methyl-1H-imidazol-5-yl)methyl]butanoate | HMDB |
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Chemical Formula | C11H18N2O3 |
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Average Molecular Weight | 226.276 |
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Monoisotopic Molecular Weight | 226.131742448 |
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IUPAC Name | 2-ethyl-4-hydroxy-3-[(1-methyl-1H-imidazol-5-yl)methyl]butanoic acid |
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Traditional Name | 2-ethyl-4-hydroxy-3-[(3-methylimidazol-4-yl)methyl]butanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CCC(C(CO)CC1=CN=CN1C)C(O)=O |
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InChI Identifier | InChI=1S/C11H18N2O3/c1-3-10(11(15)16)8(6-14)4-9-5-12-7-13(9)2/h5,7-8,10,14H,3-4,6H2,1-2H3,(H,15,16) |
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InChI Key | WJRPDGADPABWOY-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
- N-substituted imidazole
- Heteroaromatic compound
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Azacycle
- Alcohol
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Carbonyl group
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 | | Show more...
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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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Isopilocarpinic acid,1TMS,isomer #1 | CCC(C(=O)O)C(CO[Si](C)(C)C)CC1=CN=CN1C | 2110.6 | Semi standard non polar | 33892256 | Isopilocarpinic acid,1TMS,isomer #1 | CCC(C(=O)O)C(CO[Si](C)(C)C)CC1=CN=CN1C | 1946.3 | Standard non polar | 33892256 | Isopilocarpinic acid,1TMS,isomer #1 | CCC(C(=O)O)C(CO[Si](C)(C)C)CC1=CN=CN1C | 2681.5 | Standard polar | 33892256 | Isopilocarpinic acid,1TMS,isomer #2 | CCC(C(=O)O[Si](C)(C)C)C(CO)CC1=CN=CN1C | 2050.4 | Semi standard non polar | 33892256 | Isopilocarpinic acid,1TMS,isomer #2 | CCC(C(=O)O[Si](C)(C)C)C(CO)CC1=CN=CN1C | 1896.5 | Standard non polar | 33892256 | Isopilocarpinic acid,1TMS,isomer #2 | CCC(C(=O)O[Si](C)(C)C)C(CO)CC1=CN=CN1C | 2628.7 | Standard polar | 33892256 | Isopilocarpinic acid,2TMS,isomer #1 | CCC(C(=O)O[Si](C)(C)C)C(CO[Si](C)(C)C)CC1=CN=CN1C | 2069.9 | Semi standard non polar | 33892256 | Isopilocarpinic acid,2TMS,isomer #1 | CCC(C(=O)O[Si](C)(C)C)C(CO[Si](C)(C)C)CC1=CN=CN1C | 1979.7 | Standard non polar | 33892256 | Isopilocarpinic acid,2TMS,isomer #1 | CCC(C(=O)O[Si](C)(C)C)C(CO[Si](C)(C)C)CC1=CN=CN1C | 2322.8 | Standard polar | 33892256 | Isopilocarpinic acid,1TBDMS,isomer #1 | CCC(C(=O)O)C(CO[Si](C)(C)C(C)(C)C)CC1=CN=CN1C | 2341.0 | Semi standard non polar | 33892256 | Isopilocarpinic acid,1TBDMS,isomer #1 | CCC(C(=O)O)C(CO[Si](C)(C)C(C)(C)C)CC1=CN=CN1C | 2175.4 | Standard non polar | 33892256 | Isopilocarpinic acid,1TBDMS,isomer #1 | CCC(C(=O)O)C(CO[Si](C)(C)C(C)(C)C)CC1=CN=CN1C | 2778.9 | Standard polar | 33892256 | Isopilocarpinic acid,1TBDMS,isomer #2 | CCC(C(=O)O[Si](C)(C)C(C)(C)C)C(CO)CC1=CN=CN1C | 2292.6 | Semi standard non polar | 33892256 | Isopilocarpinic acid,1TBDMS,isomer #2 | CCC(C(=O)O[Si](C)(C)C(C)(C)C)C(CO)CC1=CN=CN1C | 2147.0 | Standard non polar | 33892256 | Isopilocarpinic acid,1TBDMS,isomer #2 | CCC(C(=O)O[Si](C)(C)C(C)(C)C)C(CO)CC1=CN=CN1C | 2713.5 | Standard polar | 33892256 | Isopilocarpinic acid,2TBDMS,isomer #1 | CCC(C(=O)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)CC1=CN=CN1C | 2514.1 | Semi standard non polar | 33892256 | Isopilocarpinic acid,2TBDMS,isomer #1 | CCC(C(=O)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)CC1=CN=CN1C | 2443.7 | Standard non polar | 33892256 | Isopilocarpinic acid,2TBDMS,isomer #1 | CCC(C(=O)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)CC1=CN=CN1C | 2552.6 | Standard polar | 33892256 |
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