| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:39:47 UTC |
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| Update Date | 2025-03-25 00:46:27 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02155350 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C11H12O3S |
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| Molecular Mass | 224.0507 |
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| SMILES | Cc1ccccc1C(=O)SCCC(=O)O |
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| InChI Key | KMXXEOOFLJLTMG-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | benzenoids |
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| Class | benzene and substituted derivatives |
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| Subclass | benzoic acids and derivatives |
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| Direct Parent | benzenecarbothioic s-acids |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | benzoyl derivativescarbodithioic acidscarbonyl compoundscarbothioic s-acidscarbothioic s-esterscarboxylic acidshydrocarbon derivativesmonocarboxylic acids and derivativesorganic oxidessulfenyl compoundsthiobenzoic acids and derivativesthioestersthiolactonestoluenes |
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| Substituents | benzenecarbothioic s-acidcarbonyl groupcarboxylic acidbenzoylorganosulfur compoundcarboxylic acid derivativecarbothioic s-esterorganic oxidethiolactonethiobenzoic acid or derivativesthiocarboxylic acid or derivativessulfenyl compoundthiocarboxylic acid estercarbodithioic acidcarbothioic s-acidaromatic homomonocyclic compoundmonocarboxylic acid or derivativesorganic oxygen compoundhydrocarbon derivativetolueneorganooxygen compound |
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