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 23:54:59 UTC |
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Update Date | 2022-03-07 02:55:50 UTC |
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HMDB ID | HMDB0038592 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Brassicanal B |
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Description | Brassicanal B 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 B has been detected, but not quantified in, brassicas. This could make brassicanal b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Brassicanal B. |
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Structure | CC1(O)CSC2=C(C=O)C3=CC=CC=C3N12 InChI=1S/C12H11NO2S/c1-12(15)7-16-11-9(6-14)8-4-2-3-5-10(8)13(11)12/h2-6,15H,7H2,1H3 |
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Synonyms | Value | Source |
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2,3-dihydro-3-Hydroxy-3-methylthiazolo[3,2-a]indole-9-carboxaldehyde, 9ci | HMDB |
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Chemical Formula | C12H11NO2S |
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Average Molecular Weight | 233.286 |
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Monoisotopic Molecular Weight | 233.051049291 |
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IUPAC Name | 3-hydroxy-3-methyl-2H,3H-[1,3]thiazolo[3,2-a]indole-9-carbaldehyde |
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Traditional Name | 3-hydroxy-3-methyl-2H-[1,3]thiazolo[3,2-a]indole-9-carbaldehyde |
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CAS Registry Number | 126654-63-5 |
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SMILES | CC1(O)CSC2=C(C=O)C3=CC=CC=C3N12 |
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InChI Identifier | InChI=1S/C12H11NO2S/c1-12(15)7-16-11-9(6-14)8-4-2-3-5-10(8)13(11)12/h2-6,15H,7H2,1H3 |
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InChI Key | ZIEFIDANMCIAOW-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 thioether
- Alkylarylthioether
- Aryl-aldehyde
- Substituted pyrrole
- Vinylogous thioester
- Benzenoid
- Pyrrole
- Heteroaromatic compound
- Vinylogous amide
- Alkanolamine
- Thioether
- Azacycle
- Aldehyde
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Organic nitrogen 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 | |
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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 | 169 - 170 °C | 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 IndicesUnderivatizedDerivatized |
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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 B GC-MS (Non-derivatized) - 70eV, Positive | splash10-014i-2950000000-9f81df31a76c7bb323d3 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Brassicanal B GC-MS (1 TMS) - 70eV, Positive | splash10-00xr-9750000000-b70eede8e0d948f0f227 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Brassicanal B 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 B 10V, Positive-QTOF | splash10-001i-0090000000-8dedddb75a91d9331d18 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Brassicanal B 20V, Positive-QTOF | splash10-00lr-0190000000-90d7df8323eca5fe4f95 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Brassicanal B 40V, Positive-QTOF | splash10-0006-0920000000-1a0ed37799920b69e00a | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Brassicanal B 10V, Negative-QTOF | splash10-001i-0090000000-81782216380b97443844 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Brassicanal B 20V, Negative-QTOF | splash10-0006-0940000000-b0a27b9a70de6f905b0a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Brassicanal B 40V, Negative-QTOF | splash10-0079-9000000000-c9f3e90eef4a220cabe0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Brassicanal B 10V, Negative-QTOF | splash10-0f89-0190000000-5326774316e9f99d86a2 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Brassicanal B 20V, Negative-QTOF | splash10-0f8i-0590000000-b63771dcd2ef2cea6b28 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Brassicanal B 40V, Negative-QTOF | splash10-00di-0910000000-9c052611b1c98ac71d44 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Brassicanal B 10V, Positive-QTOF | splash10-001i-0090000000-e542e9ee9b89db54a6dc | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Brassicanal B 20V, Positive-QTOF | splash10-001i-0190000000-fa2a31c34719e9e55215 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Brassicanal B 40V, Positive-QTOF | splash10-0036-2920000000-718b504ddf61a262ad25 | 2021-09-24 | Wishart Lab | View Spectrum |
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