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 07:02:02 UTC |
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Update Date | 2021-09-26 23:01:16 UTC |
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HMDB ID | HMDB0250060 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-indole-3-carboxylate |
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Description | 8-methyl-8-azabicyclo[3.2.1]octan-3-yl 1H-indole-3-carboxylate belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole. Based on a literature review very few articles have been published on 8-methyl-8-azabicyclo[3.2.1]octan-3-yl 1H-indole-3-carboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 8-methyl-8-azabicyclo[3.2.1]oct-3-yl 1h-indole-3-carboxylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-indole-3-carboxylate 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 | CN1C2CCC1CC(C2)OC(=O)C1=CNC2=CC=CC=C12 InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3 |
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Synonyms | Value | Source |
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8-Methyl-8-azabicyclo[3.2.1]octan-3-yl 1H-indole-3-carboxylic acid | Generator |
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Chemical Formula | C17H20N2O2 |
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Average Molecular Weight | 284.359 |
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Monoisotopic Molecular Weight | 284.152477892 |
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IUPAC Name | 8-methyl-8-azabicyclo[3.2.1]octan-3-yl 1H-indole-3-carboxylate |
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Traditional Name | 8-methyl-8-azabicyclo[3.2.1]octan-3-yl 1H-indole-3-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | CN1C2CCC1CC(C2)OC(=O)C1=CNC2=CC=CC=C12 |
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InChI Identifier | InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3 |
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InChI Key | ZNRGQMMCGHDTEI-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) 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 and derivatives |
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Alternative Parents | |
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Substituents | - Indolecarboxylic acid derivative
- Indole
- Tropane alkaloid
- Pyrrole-3-carboxylic acid or derivatives
- Piperidine
- Benzenoid
- N-alkylpyrrolidine
- Substituted pyrrole
- Heteroaromatic compound
- Vinylogous amide
- Pyrrolidine
- Pyrrole
- Amino acid or derivatives
- Carboxylic acid ester
- Tertiary aliphatic amine
- Tertiary amine
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Azacycle
- Organonitrogen compound
- Organic nitrogen compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Amine
- Organooxygen compound
- Hydrocarbon derivative
- 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 | | 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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8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-indole-3-carboxylate,1TMS,isomer #1 | CN1C2CCC1CC(OC(=O)C1=CN([Si](C)(C)C)C3=CC=CC=C13)C2 | 2626.9 | Semi standard non polar | 33892256 | 8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-indole-3-carboxylate,1TMS,isomer #1 | CN1C2CCC1CC(OC(=O)C1=CN([Si](C)(C)C)C3=CC=CC=C13)C2 | 2570.7 | Standard non polar | 33892256 | 8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-indole-3-carboxylate,1TMS,isomer #1 | CN1C2CCC1CC(OC(=O)C1=CN([Si](C)(C)C)C3=CC=CC=C13)C2 | 3300.3 | Standard polar | 33892256 | 8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-indole-3-carboxylate,1TBDMS,isomer #1 | CN1C2CCC1CC(OC(=O)C1=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C13)C2 | 2844.4 | Semi standard non polar | 33892256 | 8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-indole-3-carboxylate,1TBDMS,isomer #1 | CN1C2CCC1CC(OC(=O)C1=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C13)C2 | 2764.3 | Standard non polar | 33892256 | 8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-indole-3-carboxylate,1TBDMS,isomer #1 | CN1C2CCC1CC(OC(=O)C1=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C13)C2 | 3413.5 | Standard polar | 33892256 |
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Spectra |
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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 - 8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-indole-3-carboxylate GC-MS (Non-derivatized) - 70eV, Positive | splash10-00l5-9520000000-aadcdedc57eeb2d9d114 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-indole-3-carboxylate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-indole-3-carboxylate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | 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 - 8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-indole-3-carboxylate 10V, Positive-QTOF | splash10-000i-0090000000-01771098ca2c96c89d93 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-indole-3-carboxylate 20V, Positive-QTOF | splash10-000i-0390000000-52f9919aa2de61f03774 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-indole-3-carboxylate 40V, Positive-QTOF | splash10-014m-7910000000-6d8443d9f553355021d6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-indole-3-carboxylate 10V, Negative-QTOF | splash10-03xr-0910000000-d014c2e553a0c491f79b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-indole-3-carboxylate 20V, Negative-QTOF | splash10-001i-0980000000-a48809b581f662b91ce7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-indole-3-carboxylate 40V, Negative-QTOF | splash10-014i-0910000000-bcca79b620850ce517bd | 2021-10-12 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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Abnormal Concentrations |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 5393 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 5595 |
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PDB ID | Not Available |
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ChEBI ID | 91913 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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