| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:45:17 UTC |
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| Update Date | 2025-03-21 18:00:26 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00027310 |
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| Frequency | 139.1 |
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| Structure | |
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| Chemical Formula | C10H9NO2S |
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| Molecular Mass | 207.0354 |
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| SMILES | O=C(O)C(Cc1ccccc1)N=C=S |
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| InChI Key | AAIBCNPCPXWKTH-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 derivativesbenzene and substituted derivativescarbonyl compoundscarboxylic acidshydrocarbon derivativesisothiocyanatesmonocarboxylic acids and derivativesorganic oxidesorganonitrogen compoundsorganopnictogen compoundsphenylpropanoic acidspropargyl-type 1,3-dipolar organic compounds |
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| Substituents | isothiocyanatemonocyclic benzene moietycarbonyl groupcarboxylic acid3-phenylpropanoic-acidorganic 1,3-dipolar compoundorganosulfur compoundpropargyl-type 1,3-dipolar organic compoundaromatic homomonocyclic compoundorganic oxidemonocarboxylic acid or derivativesphenylalanine or derivativesorganic oxygen compoundorganonitrogen compoundalpha-amino acidorganopnictogen compoundhydrocarbon derivativebenzenoidorganic nitrogen compoundorganooxygen compoundamphetamine or derivatives |
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