| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:52:05 UTC |
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| Update Date | 2025-03-25 00:50:49 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02183246 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C13H12BrNO3 |
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| Molecular Mass | 309.0001 |
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| SMILES | O=C(O)c1cccn1CC(O)c1ccc(Br)cc1 |
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| InChI Key | FMOQVBLHCBVFHR-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 | pyrroles |
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| Subclass | pyrrole carboxylic acids and derivatives |
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| Direct Parent | pyrrole 2-carboxylic acids |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | aromatic alcoholsaryl bromidesazacyclic compoundsbromobenzenescarboxylic acidsheteroaromatic compoundshydrocarbon derivativesmonocarboxylic acids and derivativesorganic oxidesorganobromidesorganonitrogen compoundsorganopnictogen compoundspyrrole carboxylic acids and derivativessecondary alcoholssubstituted pyrroles |
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| Substituents | aromatic alcoholmonocyclic benzene moietycarboxylic acidaromatic heteromonocyclic compoundsubstituted pyrrolecarboxylic acid derivativeorganohalogen compoundorganic oxidepyrrole-2-carboxylic acidorganonitrogen compoundorganopnictogen compoundalcoholazacycleheteroaromatic compoundbromobenzenearyl halidemonocarboxylic acid or derivativesorganic oxygen compoundsecondary alcoholorganobromidehydrocarbon derivativebenzenoidorganic nitrogen compoundhalobenzenearyl bromideorganooxygen compound |
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