| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:39:31 UTC |
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| Update Date | 2025-03-25 00:46:20 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02154727 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C20H23N2O3+ |
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| Molecular Mass | 339.1703 |
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| SMILES | COc1cc2cc3ccccc3cc2c[n+]1CCCCC(N)C(=O)O |
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| InChI Key | QULYUNRANWUJQJ-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 | isoquinolines and derivatives |
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| Subclass | isoquinolines and derivatives |
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| Direct Parent | isoquinolines and derivatives |
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| Geometric Descriptor | aromatic heteropolycyclic compounds |
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| Alternative Parents | 2-halopyridinesalkyl aryl ethersalpha amino acidsamino fatty acidsazacyclic compoundscarbonyl compoundscarboxylic acidsheteroaromatic compoundsheterocyclic fatty acidshydrocarbon derivativeshydroxypyridinesmedium-chain fatty acidsmedium-chain hydroxy acids and derivativesmethylpyridinesmonoalkylaminesmonocarboxylic acids and derivativesnaphthalenesorganic cationsorganic oxidesorganonitrogen compoundsorganopnictogen compoundspolyhalopyridines |
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| Substituents | fatty acylcarbonyl groupethercarboxylic acidheterocyclic fatty acidpolyhalopyridinefatty acidalpha-amino acid or derivativesalkyl aryl ethercarboxylic acid derivativemedium-chain hydroxy acidorganic oxidearomatic heteropolycyclic compoundorganonitrogen compoundalpha-amino acidorganopnictogen compoundmedium-chain fatty acid2-halopyridineorganic cationazacycleheteroaromatic compoundhydroxypyridinemethylpyridineamino fatty acidmonocarboxylic acid or derivativespyridinenaphthaleneorganic oxygen compoundisoquinolinehydrocarbon derivativebenzenoidprimary aliphatic amineorganic nitrogen compoundorganooxygen compound |
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