Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 23:54:57 UTC |
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Update Date | 2023-02-21 17:26:38 UTC |
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HMDB ID | HMDB0038591 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Brassicanal A |
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Description | Brassicanal A belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. Brassicanal A has been detected, but not quantified in, several different foods, such as brassicas, cauliflowers (Brassica oleracea var. botrytis), chinese cabbages (Brassica rapa), and radishes (Raphanus sativus). This could make brassicanal a a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Brassicanal A. |
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Structure | InChI=1S/C9H7NOS/c11-5-7-6-3-1-2-4-8(6)10-9(7)12/h1-5,10,12H |
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Synonyms | Value | Source |
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3-Formyl-2-(methylthio)indole | HMDB | 2-Sulphanyl-1H-indole-3-carbaldehyde | Generator |
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Chemical Formula | C9H7NOS |
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Average Molecular Weight | 177.223 |
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Monoisotopic Molecular Weight | 177.024834541 |
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IUPAC Name | 2-sulfanyl-1H-indole-3-carbaldehyde |
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Traditional Name | 2-sulfanyl-1H-indole-3-carbaldehyde |
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CAS Registry Number | 113866-44-7 |
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SMILES | SC1=C(C=O)C2=CC=CC=C2N1 |
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InChI Identifier | InChI=1S/C9H7NOS/c11-5-7-6-3-1-2-4-8(6)10-9(7)12/h1-5,10,12H |
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InChI Key | ITVZJCAUYSGPDZ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. |
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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 | Indoles |
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Alternative Parents | |
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Substituents | - Indole
- Aryl-aldehyde
- Substituted pyrrole
- Benzenoid
- Pyrrole
- Vinylogous amide
- Heteroaromatic compound
- Arylthiol
- Azacycle
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Aldehyde
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen 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 | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 210 - 213 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 186.4 mg/L @ 25 °C (est) | The Good Scents Company Information System | 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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Brassicanal A,1TMS,isomer #1 | C[Si](C)(C)SC1=C(C=O)C2=CC=CC=C2[NH]1 | 1968.1 | Semi standard non polar | 33892256 | Brassicanal A,1TMS,isomer #1 | C[Si](C)(C)SC1=C(C=O)C2=CC=CC=C2[NH]1 | 1758.1 | Standard non polar | 33892256 | Brassicanal A,1TMS,isomer #2 | C[Si](C)(C)N1C(S)=C(C=O)C2=CC=CC=C21 | 2080.5 | Semi standard non polar | 33892256 | Brassicanal A,1TMS,isomer #2 | C[Si](C)(C)N1C(S)=C(C=O)C2=CC=CC=C21 | 1837.9 | Standard non polar | 33892256 | Brassicanal A,2TMS,isomer #1 | C[Si](C)(C)SC1=C(C=O)C2=CC=CC=C2N1[Si](C)(C)C | 2129.4 | Semi standard non polar | 33892256 | Brassicanal A,2TMS,isomer #1 | C[Si](C)(C)SC1=C(C=O)C2=CC=CC=C2N1[Si](C)(C)C | 1899.2 | Standard non polar | 33892256 | Brassicanal A,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)SC1=C(C=O)C2=CC=CC=C2[NH]1 | 2188.1 | Semi standard non polar | 33892256 | Brassicanal A,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)SC1=C(C=O)C2=CC=CC=C2[NH]1 | 1975.4 | Standard non polar | 33892256 | Brassicanal A,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C(S)=C(C=O)C2=CC=CC=C21 | 2274.0 | Semi standard non polar | 33892256 | Brassicanal A,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C(S)=C(C=O)C2=CC=CC=C21 | 2029.9 | Standard non polar | 33892256 | Brassicanal A,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)SC1=C(C=O)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C | 2499.5 | Semi standard non polar | 33892256 | Brassicanal A,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)SC1=C(C=O)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C | 2317.7 | 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 - Brassicanal A GC-MS (Non-derivatized) - 70eV, Positive | splash10-016r-0900000000-4b2f2fe3cdbabdbcab83 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Brassicanal A GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Brassicanal A 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 - Brassicanal A 10V, Positive-QTOF | splash10-004i-0900000000-daba7a018f382401701d | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Brassicanal A 20V, Positive-QTOF | splash10-002f-0900000000-820baa7bd286ad3d13e2 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Brassicanal A 40V, Positive-QTOF | splash10-03xu-1900000000-97c7b0d4204ace36ee90 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Brassicanal A 10V, Negative-QTOF | splash10-0006-0900000000-201029507402e4e3d129 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Brassicanal A 20V, Negative-QTOF | splash10-002f-0900000000-18b4f42bf554ec404177 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Brassicanal A 40V, Negative-QTOF | splash10-001l-6900000000-3e7538df093f39a205fc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Brassicanal A 10V, Positive-QTOF | splash10-004i-0900000000-d4ae4379cb5d380d8382 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Brassicanal A 20V, Positive-QTOF | splash10-01r6-0900000000-8a523b088d6e333f9ccb | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Brassicanal A 40V, Positive-QTOF | splash10-0gbc-5900000000-861cbaeed5f9020e1d89 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Brassicanal A 10V, Negative-QTOF | splash10-004i-0900000000-779437f8212ab6e221b7 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Brassicanal A 20V, Negative-QTOF | splash10-0002-0900000000-766441f9a0e31667c89c | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Brassicanal A 40V, Negative-QTOF | splash10-00di-2900000000-dfe1a4d0678e220480cc | 2021-09-25 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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