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 11:55:07 UTC |
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Update Date | 2021-09-26 23:06:43 UTC |
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HMDB ID | HMDB0253469 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Indole-5-carboxylic acid |
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Description | Indole-5-carboxylic acid belongs to the class of organic compounds known as indolecarboxylic acids. Indolecarboxylic acids are compounds containing a carboxylic acid group linked to an indole. Indole-5-carboxylic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Indole-5-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Indole-5-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Indole-5-carboxylic 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 | OC(=O)C1=CC2=C(NC=C2)C=C1 InChI=1S/C9H7NO2/c11-9(12)7-1-2-8-6(5-7)3-4-10-8/h1-5,10H,(H,11,12) |
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Synonyms | Value | Source |
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Indole-5-carboxylate | Generator | 5-Indolecarboxylic acid | MeSH |
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Chemical Formula | C9H7NO2 |
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Average Molecular Weight | 161.16 |
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Monoisotopic Molecular Weight | 161.047678469 |
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IUPAC Name | 1H-indole-5-carboxylic acid |
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Traditional Name | 1H-indole-5-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)C1=CC2=C(NC=C2)C=C1 |
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InChI Identifier | InChI=1S/C9H7NO2/c11-9(12)7-1-2-8-6(5-7)3-4-10-8/h1-5,10H,(H,11,12) |
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InChI Key | IENZCGNHSIMFJE-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as indolecarboxylic acids. Indolecarboxylic acids are compounds containing a carboxylic acid group linked to an indole. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Indoles and derivatives |
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Sub Class | Indolecarboxylic acids and derivatives |
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Direct Parent | Indolecarboxylic acids |
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Alternative Parents | |
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Substituents | - Indolecarboxylic acid
- Indole
- Benzenoid
- Pyrrole
- Heteroaromatic compound
- Carboxylic acid derivative
- Azacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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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Indole-5-carboxylic acid,2TMS,isomer #1 | C[Si](C)(C)OC(=O)C1=CC=C2C(=C1)C=CN2[Si](C)(C)C | 2057.2 | Semi standard non polar | 33892256 | Indole-5-carboxylic acid,2TMS,isomer #1 | C[Si](C)(C)OC(=O)C1=CC=C2C(=C1)C=CN2[Si](C)(C)C | 2032.7 | Standard non polar | 33892256 | Indole-5-carboxylic acid,2TMS,isomer #1 | C[Si](C)(C)OC(=O)C1=CC=C2C(=C1)C=CN2[Si](C)(C)C | 2057.4 | Standard polar | 33892256 | Indole-5-carboxylic acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C2C(=C1)C=CN2[Si](C)(C)C(C)(C)C | 2526.2 | Semi standard non polar | 33892256 | Indole-5-carboxylic acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C2C(=C1)C=CN2[Si](C)(C)C(C)(C)C | 2441.0 | Standard non polar | 33892256 | Indole-5-carboxylic acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C2C(=C1)C=CN2[Si](C)(C)C(C)(C)C | 2291.8 | 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 - Indole-5-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-01ox-3900000000-a56e91128a28cfd2dcb1 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Indole-5-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Indole-5-carboxylic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Indole-5-carboxylic acid GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Indole-5-carboxylic acid GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Indole-5-carboxylic acid GC-MS (TBDMS_1_2) - 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 - Indole-5-carboxylic acid 10V, Positive-QTOF | splash10-01ox-0900000000-1417827df1bf43fff21d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Indole-5-carboxylic acid 20V, Positive-QTOF | splash10-0006-0900000000-dab88f9a7272b8252d0c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Indole-5-carboxylic acid 40V, Positive-QTOF | splash10-00kf-4900000000-dc7b9b6a5bb0bc7a1f10 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Indole-5-carboxylic acid 10V, Negative-QTOF | splash10-03xr-0900000000-e2f92e50fa2323cc21d5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Indole-5-carboxylic acid 20V, Negative-QTOF | splash10-014i-0900000000-b158d4204915c2e07d37 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Indole-5-carboxylic acid 40V, Negative-QTOF | splash10-014i-0900000000-419c0d29f8c3c799706a | 2021-10-12 | Wishart Lab | View Spectrum |
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