| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:17:38 UTC |
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| Update Date | 2025-03-25 01:00:12 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02241553 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C12H14O4S |
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| Molecular Mass | 254.0613 |
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| SMILES | CC(CCSc1ccccc1C(=O)O)C(=O)O |
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| InChI Key | FJJWZYSKBLCCPY-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 | o-sulfanylbenzoic acids |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | 1-carboxy-2-haloaromatic compoundsalkylarylthioethersbenzoic acidsbenzoyl derivativescarbonyl compoundsdicarboxylic acids and derivativesfatty acylshydrocarbon derivativesorganic oxidessulfenyl compoundsthia fatty acidsthiophenol ethersthiophenolsvinylogous thioesters |
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| Substituents | fatty acylcarbonyl groupcarboxylic acidbenzoylalkylarylthioetherorganosulfur compoundcarboxylic acid derivativearyl thioetherorganic oxidethiophenolo-sulfanylbenzoic acidthiophenol ether1-carboxy-2-haloaromatic compoundbenzoic acidvinylogous thioestersulfenyl compoundaromatic homomonocyclic compoundthia fatty acidorganic oxygen compoundthioetherdicarboxylic acid or derivativeshydrocarbon derivativeorganooxygen compound |
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