| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:25:25 UTC |
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| Update Date | 2025-03-21 18:38:57 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00123299 |
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| Frequency | 20.9 |
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| Structure | |
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| Chemical Formula | C12H14ClNO5 |
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| Molecular Mass | 287.0561 |
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| SMILES | CC(O)C(=O)NC(Cc1ccc(O)c(Cl)c1)C(=O)O |
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| InChI Key | SSRWFHYAFUXYDC-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | organic acids and derivatives |
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| Class | carboxylic acids and derivatives |
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| Subclass | amino acids, peptides, and analogues |
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| Direct Parent | tyrosine and derivatives |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoidsalpha amino acidsamphetamines and derivativesaryl chloridescarbonyl compoundscarboxylic acidschlorobenzeneshalophenolshydrocarbon derivativesmonocarboxylic acids and derivativesn-acyl-alpha amino acidso-chlorophenolsorganic oxidesorganochloridesorganonitrogen compoundsorganopnictogen compoundsphenylalanine and derivativesphenylpropanoic acidssecondary alcoholssecondary carboxylic acid amides |
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| Substituents | monocyclic benzene moietycarbonyl groupcarboxylic acid3-phenylpropanoic-acidorganochloride1-hydroxy-2-unsubstituted benzenoidorganohalogen compoundorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundamphetamine or derivativesn-acyl-alpha amino acid or derivativesaryl chloride2-chlorophenolchlorobenzenealcoholtyrosine or derivativesn-acyl-alpha-amino acidcarboxamide grouparyl halidearomatic homomonocyclic compound2-halophenolsecondary carboxylic acid amidemonocarboxylic acid or derivativesphenylalanine or derivativesorganic oxygen compoundsecondary alcoholphenolhydrocarbon derivativebenzenoidorganic nitrogen compoundhalobenzeneorganooxygen compound |
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