| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:39:00 UTC |
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| Update Date | 2025-03-25 00:46:08 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02153477 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C12H16NO3+ |
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| Molecular Mass | 222.1125 |
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| SMILES | COc1ccc2c(c1)CC(C(=O)O)[N+]2(C)C |
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| InChI Key | TWBLUBLNWJIZRV-UHFFFAOYSA-O |
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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 |
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| Geometric Descriptor | aromatic heteropolycyclic compounds |
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| Alternative Parents | alkyl aryl ethersalpha amino acidsaminesanisolesazacyclic compoundscarbonyl compoundscarboxylic acidshydrocarbon derivativesindolesmonocarboxylic acids and derivativesorganic cationsorganic oxidesorganic saltsorganopnictogen compoundsquaternary ammonium salts |
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| Substituents | phenol ethercarbonyl groupethercarboxylic acidindolealpha-amino acid or derivativesalkyl aryl ethercarboxylic acid derivativeorganic oxidearomatic heteropolycyclic compoundalpha-amino acidorganonitrogen compoundorganopnictogen compoundorganic cationorganic saltazacyclequaternary ammonium saltmonocarboxylic acid or derivativesorganic oxygen compoundanisoleindolecarboxylic acidhydrocarbon derivativebenzenoidorganic nitrogen compoundamineorganooxygen compound |
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