| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:38:30 UTC |
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| Update Date | 2025-03-25 00:45:57 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02152302 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C18H23N2O4+ |
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| Molecular Mass | 331.1652 |
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| SMILES | NC(CCCC[n+]1ccc2ccc(CCC(=O)O)cc2c1)C(=O)O |
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| InChI Key | FXSQPWILBSHJSB-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 | alpha amino acidsamino fatty acidsazacyclic compoundsbenzenoidscarbonyl compoundscarboxylic acidsdicarboxylic acids and derivativesheteroaromatic compoundsheterocyclic fatty acidshydrocarbon derivativeshydroxypyridinesmedium-chain fatty acidsmonoalkylaminesorganic cationsorganic oxidesorganonitrogen compoundsorganopnictogen compoundspolyhalopyridines |
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| Substituents | fatty acylcarbonyl groupcarboxylic acidheterocyclic fatty acidpolyhalopyridinefatty acidalpha-amino acid or derivativescarboxylic acid derivativeorganic oxidearomatic heteropolycyclic compoundorganonitrogen compoundalpha-amino acidorganopnictogen compoundmedium-chain fatty acidorganic cationazacycleheteroaromatic compoundhydroxypyridineamino fatty acidpyridineorganic oxygen compoundisoquinolinedicarboxylic acid or derivativeshydrocarbon derivativebenzenoidprimary aliphatic amineorganic nitrogen compoundorganooxygen compound |
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