| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:51:34 UTC |
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| Update Date | 2025-03-21 18:03:07 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00042286 |
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| Frequency | 80.9 |
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| Structure | |
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| Chemical Formula | C10H9NO3S |
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| Molecular Mass | 223.0303 |
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| SMILES | O=C(O)C(Cc1ccc(O)cc1)N=C=S |
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| InChI Key | LXZSQFCBOHGPDV-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 derivativesbenzene and substituted derivativescarbonyl compoundscarboxylic acidshydrocarbon derivativesisothiocyanatesmonocarboxylic acids and derivativesorganic oxidesorganonitrogen compoundsorganopnictogen compoundsphenylalanine and derivativesphenylpropanoic acidspropargyl-type 1,3-dipolar organic compounds |
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| Substituents | isothiocyanatemonocyclic benzene moietycarbonyl groupcarboxylic acid3-phenylpropanoic-acid1-hydroxy-2-unsubstituted benzenoidorganosulfur compoundpropargyl-type 1,3-dipolar organic compoundorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundamphetamine or derivativestyrosine or derivativesorganic 1,3-dipolar compoundaromatic homomonocyclic compoundmonocarboxylic acid or derivativesphenylalanine or derivativesorganic oxygen compoundphenolhydrocarbon derivativebenzenoidorganic nitrogen compoundorganooxygen compound |
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