Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 02:36:34 UTC |
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Update Date | 2022-03-07 02:56:49 UTC |
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HMDB ID | HMDB0040977 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Brassitin |
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Description | Brassitin belongs to the class of organic compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. Brassitin has been detected, but not quantified in, brassicas and root vegetables. This could make brassitin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Brassitin. |
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Structure | CSC(=O)NCC1=CNC2=C1C=CC=C2 InChI=1S/C11H12N2OS/c1-15-11(14)13-7-8-6-12-10-5-3-2-4-9(8)10/h2-6,12H,7H2,1H3,(H,13,14) |
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Synonyms | Value | Source |
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S-Methyl 1H-indole-3-ylmethylcarbamothioate, 9ci | HMDB | N-[(1H-indol-3-yl)Methyl](methylsulfanyl)carboximidate | Generator | N-[(1H-indol-3-yl)Methyl](methylsulphanyl)carboximidate | Generator | N-[(1H-indol-3-yl)Methyl](methylsulphanyl)carboximidic acid | Generator | Brassitin | MeSH |
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Chemical Formula | C11H12N2OS |
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Average Molecular Weight | 220.291 |
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Monoisotopic Molecular Weight | 220.067033706 |
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IUPAC Name | N-(1H-indol-3-ylmethyl)(methylsulfanyl)formamide |
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Traditional Name | N-(1H-indol-3-ylmethyl)methylsulfanylformamide |
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CAS Registry Number | 113866-42-5 |
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SMILES | CSC(=O)NCC1=CNC2=C1C=CC=C2 |
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InChI Identifier | InChI=1S/C11H12N2OS/c1-15-11(14)13-7-8-6-12-10-5-3-2-4-9(8)10/h2-6,12H,7H2,1H3,(H,13,14) |
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InChI Key | GHGDPZHQDKPWOJ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. |
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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 | Indoles |
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Direct Parent | 3-alkylindoles |
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Alternative Parents | |
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Substituents | - 3-alkylindole
- Substituted pyrrole
- Benzenoid
- Pyrrole
- Heteroaromatic compound
- Carbonic acid derivative
- Thiocarbamic acid derivative
- Sulfenyl compound
- Azacycle
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Carbonyl group
- 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 | |
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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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Brassitin,1TMS,isomer #1 | CSC(=O)N(CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C | 2273.4 | Semi standard non polar | 33892256 | Brassitin,1TMS,isomer #1 | CSC(=O)N(CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C | 2162.3 | Standard non polar | 33892256 | Brassitin,1TMS,isomer #2 | CSC(=O)NCC1=CN([Si](C)(C)C)C2=CC=CC=C12 | 2259.5 | Semi standard non polar | 33892256 | Brassitin,1TMS,isomer #2 | CSC(=O)NCC1=CN([Si](C)(C)C)C2=CC=CC=C12 | 2111.7 | Standard non polar | 33892256 | Brassitin,2TMS,isomer #1 | CSC(=O)N(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C | 2294.2 | Semi standard non polar | 33892256 | Brassitin,2TMS,isomer #1 | CSC(=O)N(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C | 2224.5 | Standard non polar | 33892256 | Brassitin,1TBDMS,isomer #1 | CSC(=O)N(CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 2509.9 | Semi standard non polar | 33892256 | Brassitin,1TBDMS,isomer #1 | CSC(=O)N(CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 2366.1 | Standard non polar | 33892256 | Brassitin,1TBDMS,isomer #2 | CSC(=O)NCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12 | 2473.1 | Semi standard non polar | 33892256 | Brassitin,1TBDMS,isomer #2 | CSC(=O)NCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12 | 2330.1 | Standard non polar | 33892256 | Brassitin,2TBDMS,isomer #1 | CSC(=O)N(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 2710.2 | Semi standard non polar | 33892256 | Brassitin,2TBDMS,isomer #1 | CSC(=O)N(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 2657.3 | Standard non 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 - Brassitin GC-MS (Non-derivatized) - 70eV, Positive | splash10-00aj-3910000000-6cc88fb2c28e0fc03b45 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Brassitin GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Brassitin 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 - Brassitin 10V, Positive-QTOF | splash10-00di-2690000000-9fb7ce3c26fcad39aa50 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Brassitin 20V, Positive-QTOF | splash10-0089-1900000000-8e5de214f75773441229 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Brassitin 40V, Positive-QTOF | splash10-0f89-0900000000-d29d1a5798d1e0fae595 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Brassitin 10V, Negative-QTOF | splash10-00kb-9560000000-6144076e7c8bca5fed4e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Brassitin 20V, Negative-QTOF | splash10-00r2-6900000000-3a54ed6c9c9088f8bc74 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Brassitin 40V, Negative-QTOF | splash10-00kf-9500000000-c554adc6517d72f13f7d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Brassitin 10V, Negative-QTOF | splash10-014i-0900000000-8f00b27a61dcc0752a04 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Brassitin 20V, Negative-QTOF | splash10-014j-6900000000-1842ce8eba551e0bc112 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Brassitin 40V, Negative-QTOF | splash10-00kb-9700000000-3f0a235889cf3d11b456 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Brassitin 10V, Positive-QTOF | splash10-000t-0900000000-61660d63784cd1d03b53 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Brassitin 20V, Positive-QTOF | splash10-001i-0900000000-3690349fa0a20150ac7d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Brassitin 40V, Positive-QTOF | splash10-0fwc-5900000000-768e4bd64d07a756e5ce | 2021-09-24 | Wishart Lab | View Spectrum |
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