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 06:27:31 UTC |
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Update Date | 2021-09-26 23:00:43 UTC |
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HMDB ID | HMDB0249686 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Carmoxirole |
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Description | carmoxirole belongs to the class of organic compounds known as indolecarboxylic acids. Indolecarboxylic acids are compounds containing a carboxylic acid group linked to an indole. Based on a literature review a significant number of articles have been published on carmoxirole. This compound has been identified in human blood as reported by (PMID: 31557052 ). Carmoxirole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Carmoxirole 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=C2CCCCN2CCC(=CC2)C2=CC=CC=C2)C=C1 InChI=1S/C24H26N2O2/c27-24(28)20-9-10-23-22(16-20)21(17-25-23)8-4-5-13-26-14-11-19(12-15-26)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,25H,4-5,8,12-15H2,(H,27,28) |
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Synonyms | Value | Source |
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3-(4-(3,6-Dihydro-4-phenyl-1(2H)-pyridyl)butyl)indole-5-carboxylic acid | ChEBI | Carmoxirol | ChEBI | Carmoxirolum | ChEBI | 3-(4-(3,6-Dihydro-4-phenyl-1(2H)-pyridyl)butyl)indole-5-carboxylate | Generator |
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Chemical Formula | C24H26N2O2 |
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Average Molecular Weight | 374.484 |
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Monoisotopic Molecular Weight | 374.199428085 |
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IUPAC Name | 3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)butyl]-1H-indole-5-carboxylic acid |
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Traditional Name | carmoxirole |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)C1=CC2=C(NC=C2CCCCN2CCC(=CC2)C2=CC=CC=C2)C=C1 |
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InChI Identifier | InChI=1S/C24H26N2O2/c27-24(28)20-9-10-23-22(16-20)21(17-25-23)8-4-5-13-26-14-11-19(12-15-26)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,25H,4-5,8,12-15H2,(H,27,28) |
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InChI Key | AFSOIHMEOKEZJF-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
- 3-alkylindole
- Indole
- Aralkylamine
- Monocyclic benzene moiety
- Hydropyridine
- Substituted pyrrole
- Benzenoid
- Heteroaromatic compound
- Pyrrole
- Amino acid
- Amino acid or derivatives
- Tertiary aliphatic amine
- Tertiary amine
- Azacycle
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Organic nitrogen compound
- Organopnictogen compound
- Amine
- Hydrocarbon derivative
- Organic oxide
- Organonitrogen compound
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 | | Show more...
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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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Carmoxirole,2TMS,isomer #1 | C[Si](C)(C)OC(=O)C1=CC=C2C(=C1)C(CCCCN1CC=C(C3=CC=CC=C3)CC1)=CN2[Si](C)(C)C | 3539.8 | Semi standard non polar | 33892256 | Carmoxirole,2TMS,isomer #1 | C[Si](C)(C)OC(=O)C1=CC=C2C(=C1)C(CCCCN1CC=C(C3=CC=CC=C3)CC1)=CN2[Si](C)(C)C | 3583.6 | Standard non polar | 33892256 | Carmoxirole,2TMS,isomer #1 | C[Si](C)(C)OC(=O)C1=CC=C2C(=C1)C(CCCCN1CC=C(C3=CC=CC=C3)CC1)=CN2[Si](C)(C)C | 4244.2 | Standard polar | 33892256 | Carmoxirole,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C2C(=C1)C(CCCCN1CC=C(C3=CC=CC=C3)CC1)=CN2[Si](C)(C)C(C)(C)C | 3929.2 | Semi standard non polar | 33892256 | Carmoxirole,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C2C(=C1)C(CCCCN1CC=C(C3=CC=CC=C3)CC1)=CN2[Si](C)(C)C(C)(C)C | 3999.9 | Standard non polar | 33892256 | Carmoxirole,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C2C(=C1)C(CCCCN1CC=C(C3=CC=CC=C3)CC1)=CN2[Si](C)(C)C(C)(C)C | 4355.0 | 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 - Carmoxirole GC-MS (Non-derivatized) - 70eV, Positive | splash10-0q29-0921000000-d961d4ce13be3c1b375e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Carmoxirole GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Carmoxirole GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Carmoxirole GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Carmoxirole GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Carmoxirole GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | 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 - Carmoxirole 10V, Positive-QTOF | splash10-004i-0119000000-25ddd5535a00ea29e8b6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carmoxirole 20V, Positive-QTOF | splash10-00b9-0449000000-00852eb6123b5a7c0728 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carmoxirole 40V, Positive-QTOF | splash10-05fu-1911000000-ca699a8b05f4c916c930 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carmoxirole 10V, Negative-QTOF | splash10-00di-0009000000-0bb213ee18819d6720e0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carmoxirole 20V, Negative-QTOF | splash10-00b9-0109000000-05d89f349723fe0e22f2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carmoxirole 40V, Negative-QTOF | splash10-0a4i-1911000000-c573f5797daf2441c99e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carmoxirole 10V, Positive-QTOF | splash10-0a6r-0009000000-4527477c88358307c6c2 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carmoxirole 20V, Positive-QTOF | splash10-0a6r-0109000000-ac20009de04c0f1845dd | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carmoxirole 40V, Positive-QTOF | splash10-0100-0921000000-2007cc70ebfbc1ec2620 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carmoxirole 10V, Negative-QTOF | splash10-00di-0009000000-bc3b4917ec357a1cdd54 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carmoxirole 20V, Negative-QTOF | splash10-004i-0109000000-984a081c510851405a21 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carmoxirole 40V, Negative-QTOF | splash10-0a4i-0901000000-b16ced3191e958ba01ff | 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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| Not Available |
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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 | 51715 |
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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 | 57364 |
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PDB ID | Not Available |
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ChEBI ID | 64200 |
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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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