| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:50:19 UTC |
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| Update Date | 2025-03-21 18:02:38 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00039278 |
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| Frequency | 88.7 |
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| Structure | |
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| Chemical Formula | C9H10O5S |
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| Molecular Mass | 230.0249 |
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| SMILES | O=C(O)CCc1cccc(S(=O)(=O)O)c1 |
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| InChI Key | YFMBILKTIYEVET-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | phenylpropanoids and polyketides |
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| Class | phenylpropanoic acids |
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| Subclass | phenylpropanoic acids |
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| Direct Parent | phenylpropanoic acids |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | 1-sulfo,2-unsubstituted aromatic compoundsarylsulfonic acids and derivativesbenzenesulfonic acids and derivativesbenzenesulfonyl compoundscarbonyl compoundscarboxylic acidshydrocarbon derivativesmonocarboxylic acids and derivativesorganic oxidesorganosulfonic acidssulfonyls |
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| Substituents | organosulfonic acid or derivativesmonocyclic benzene moietycarbonyl groupcarboxylic acid1-sulfo,2-unsubstituted aromatic compound3-phenylpropanoic-acidorganosulfonic acidbenzenesulfonateorganosulfur compoundcarboxylic acid derivativearomatic homomonocyclic compoundorganic oxidemonocarboxylic acid or derivativessulfonylorganic oxygen compoundarylsulfonic acid or derivativesorganic sulfonic acid or derivativeshydrocarbon derivativebenzenoidorganooxygen compoundbenzenesulfonyl group |
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