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 03:31:01 UTC |
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Update Date | 2021-09-26 22:59:38 UTC |
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HMDB ID | HMDB0249033 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Benzotript |
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Description | 2-[(4-chlorophenyl)formamido]-3-(1H-indol-3-yl)propanoic acid belongs to the class of organic compounds known as hippuric acids. Hippuric acids are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine. 2-[(4-chlorophenyl)formamido]-3-(1H-indol-3-yl)propanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzotript is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzotript 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)C(CC1=CNC2=CC=CC=C12)NC(=O)C1=CC=C(Cl)C=C1 InChI=1S/C18H15ClN2O3/c19-13-7-5-11(6-8-13)17(22)21-16(18(23)24)9-12-10-20-15-4-2-1-3-14(12)15/h1-8,10,16,20H,9H2,(H,21,22)(H,23,24) |
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Synonyms | Value | Source |
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2-[(4-Chlorophenyl)formamido]-3-(1H-indol-3-yl)propanoate | Generator |
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Chemical Formula | C18H15ClN2O3 |
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Average Molecular Weight | 342.78 |
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Monoisotopic Molecular Weight | 342.0771201 |
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IUPAC Name | 2-[(4-chlorophenyl)formamido]-3-(1H-indol-3-yl)propanoic acid |
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Traditional Name | 2-[(4-chlorophenyl)formamido]-3-(1H-indol-3-yl)propanoic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C1=CC=C(Cl)C=C1 |
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InChI Identifier | InChI=1S/C18H15ClN2O3/c19-13-7-5-11(6-8-13)17(22)21-16(18(23)24)9-12-10-20-15-4-2-1-3-14(12)15/h1-8,10,16,20H,9H2,(H,21,22)(H,23,24) |
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InChI Key | QJERBBQXOMUURJ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as hippuric acids. Hippuric acids are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzoic acids and derivatives |
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Direct Parent | Hippuric acids |
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Alternative Parents | |
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Substituents | - Hippuric acid
- N-acyl-alpha-amino acid
- N-acyl-alpha amino acid or derivatives
- Indolyl carboxylic acid derivative
- Alpha-amino acid or derivatives
- 3-alkylindole
- Halobenzoic acid or derivatives
- 4-halobenzoic acid or derivatives
- Indole
- Indole or derivatives
- Benzoyl
- Chlorobenzene
- Halobenzene
- Substituted pyrrole
- Aryl chloride
- Aryl halide
- Pyrrole
- Heteroaromatic compound
- Secondary carboxylic acid amide
- Carboxamide group
- Organoheterocyclic compound
- Azacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Carboxylic acid
- Organooxygen compound
- Organic nitrogen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Organic oxygen compound
- Organohalogen compound
- Organochloride
- Organonitrogen compound
- 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Benzotript,2TMS,isomer #1 | C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)C1=CC=C(Cl)C=C1 | 3243.0 | Semi standard non polar | 33892256 | Benzotript,2TMS,isomer #1 | C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)C1=CC=C(Cl)C=C1 | 2919.4 | Standard non polar | 33892256 | Benzotript,2TMS,isomer #1 | C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)C1=CC=C(Cl)C=C1 | 3688.4 | Standard polar | 33892256 | Benzotript,2TMS,isomer #2 | C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C1=CC=C(Cl)C=C1)[Si](C)(C)C | 3139.4 | Semi standard non polar | 33892256 | Benzotript,2TMS,isomer #2 | C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C1=CC=C(Cl)C=C1)[Si](C)(C)C | 2915.3 | Standard non polar | 33892256 | Benzotript,2TMS,isomer #2 | C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C1=CC=C(Cl)C=C1)[Si](C)(C)C | 3722.3 | Standard polar | 33892256 | Benzotript,2TMS,isomer #3 | C[Si](C)(C)N(C(=O)C1=CC=C(Cl)C=C1)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O | 3198.4 | Semi standard non polar | 33892256 | Benzotript,2TMS,isomer #3 | C[Si](C)(C)N(C(=O)C1=CC=C(Cl)C=C1)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O | 2990.8 | Standard non polar | 33892256 | Benzotript,2TMS,isomer #3 | C[Si](C)(C)N(C(=O)C1=CC=C(Cl)C=C1)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O | 3802.4 | Standard polar | 33892256 | Benzotript,3TMS,isomer #1 | C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)C1=CC=C(Cl)C=C1)[Si](C)(C)C | 3174.0 | Semi standard non polar | 33892256 | Benzotript,3TMS,isomer #1 | C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)C1=CC=C(Cl)C=C1)[Si](C)(C)C | 2952.3 | Standard non polar | 33892256 | Benzotript,3TMS,isomer #1 | C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)C1=CC=C(Cl)C=C1)[Si](C)(C)C | 3482.6 | Standard polar | 33892256 | Benzotript,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)C1=CC=C(Cl)C=C1 | 3694.7 | Semi standard non polar | 33892256 | Benzotript,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)C1=CC=C(Cl)C=C1 | 3336.6 | Standard non polar | 33892256 | Benzotript,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)C1=CC=C(Cl)C=C1 | 3788.6 | Standard polar | 33892256 | Benzotript,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C1=CC=C(Cl)C=C1)[Si](C)(C)C(C)(C)C | 3678.2 | Semi standard non polar | 33892256 | Benzotript,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C1=CC=C(Cl)C=C1)[Si](C)(C)C(C)(C)C | 3341.0 | Standard non polar | 33892256 | Benzotript,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C1=CC=C(Cl)C=C1)[Si](C)(C)C(C)(C)C | 3824.5 | Standard polar | 33892256 | Benzotript,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(Cl)C=C1)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O | 3700.0 | Semi standard non polar | 33892256 | Benzotript,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(Cl)C=C1)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O | 3354.5 | Standard non polar | 33892256 | Benzotript,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(Cl)C=C1)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O | 3876.3 | Standard polar | 33892256 | Benzotript,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)C1=CC=C(Cl)C=C1)[Si](C)(C)C(C)(C)C | 3803.6 | Semi standard non polar | 33892256 | Benzotript,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)C1=CC=C(Cl)C=C1)[Si](C)(C)C(C)(C)C | 3510.0 | Standard non polar | 33892256 | Benzotript,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)C1=CC=C(Cl)C=C1)[Si](C)(C)C(C)(C)C | 3674.9 | 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 - Benzotript GC-MS (Non-derivatized) - 70eV, Positive | splash10-000i-0910000000-8d6e2a94815b69879976 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Benzotript GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Benzotript GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Benzotript GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Benzotript GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Benzotript GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Benzotript GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Benzotript GC-MS (TBDMS_1_3) - 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 - Benzotript 10V, Positive-QTOF | splash10-0006-0119000000-abfaed504e85403392b1 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzotript 20V, Positive-QTOF | splash10-000g-0911000000-7a8277a9e6488e77b1d6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzotript 40V, Positive-QTOF | splash10-01q3-0900000000-d273c15015c0cab3a400 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzotript 10V, Negative-QTOF | splash10-0006-0229000000-d16be6fe8921741aa271 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzotript 20V, Negative-QTOF | splash10-00kf-1925000000-e9b5431d186771d95588 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzotript 40V, Negative-QTOF | splash10-00lu-5900000000-408862d722001a7fe382 | 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 | Not Available |
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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 | 2787526 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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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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