| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:28:40 UTC |
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| Update Date | 2025-03-21 18:40:45 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00131069 |
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| Frequency | 19.3 |
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| Structure | |
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| Chemical Formula | C12H17NO6S |
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| Molecular Mass | 303.0777 |
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| SMILES | CC(C)c1ccc(CC(N)C(=O)O)cc1OS(=O)(=O)O |
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| InChI Key | CTNASRBFAHUCBY-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 | phenylalanine and derivatives |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | alpha amino acidsamphetamines and derivativesaromatic monoterpenoidscarbonyl compoundscarboxylic acidscumeneshydrocarbon derivativesmonoalkylaminesmonocarboxylic acids and derivativesmonocyclic monoterpenoidsorganic oxidesorganonitrogen compoundsorganopnictogen compoundsphenoxy compoundsphenylpropanesphenylpropanoic acidsphenylsulfatessulfuric acid monoesters |
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| Substituents | monoterpenoidmonocyclic benzene moietysulfuric acid monoestercarbonyl groupmonocyclic monoterpenoidcarboxylic acid3-phenylpropanoic-acidp-cymenephenylpropanephenylsulfateorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundcumenearylsulfateamphetamine or derivativesorganic sulfuric acid or derivativesaromatic homomonocyclic compoundmonocarboxylic acid or derivativesphenylalanine or derivativesorganic oxygen compoundsulfate-esterhydrocarbon derivativebenzenoidprimary aliphatic amineorganic nitrogen compoundphenoxy compoundsulfuric acid esterorganooxygen compoundaromatic monoterpenoid |
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