| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:07:05 UTC |
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| Update Date | 2025-03-21 18:29:44 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00079203 |
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| Frequency | 36.9 |
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| Structure | |
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| Chemical Formula | C9H6BrNO5S |
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| Molecular Mass | 318.915 |
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| SMILES | O=C(OS(=O)(=O)O)c1c[nH]c2ccc(Br)cc12 |
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| InChI Key | MWLQZNCKZFKUGZ-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | organoheterocyclic compounds |
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| Class | indoles and derivatives |
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| Subclass | indolecarboxylic acids and derivatives |
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| Direct Parent | indolecarboxylic acids and derivatives |
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| Geometric Descriptor | aromatic heteropolycyclic compounds |
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| Alternative Parents | aryl bromidesazacyclic compoundsbenzenoidsheteroaromatic compoundshydrocarbon derivativesindolesmonocarboxylic acids and derivativesorganic oxidesorganobromidesorganonitrogen compoundsorganooxygen compoundsorganopnictogen compoundspyrrole carboxylic acids and derivativessulfuric acid monoestersvinylogous amides |
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| Substituents | sulfuric acid monoesterpyrrole-3-carboxylic acid or derivativesindolecarboxylic acid derivativeorganohalogen compoundorganic oxidearomatic heteropolycyclic compoundorganonitrogen compoundorganopnictogen compoundindolecarboxylic acid derivativevinylogous amideorganic sulfuric acid or derivativesazacycleheteroaromatic compoundaryl halidemonocarboxylic acid or derivativesorganic oxygen compoundpyrroleorganobromidehydrocarbon derivativebenzenoidorganic nitrogen compoundsulfuric acid esteraryl bromideorganooxygen compound |
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