| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:22:31 UTC |
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| Update Date | 2025-03-25 01:01:58 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02252856 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C13H17NO4S |
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| Molecular Mass | 283.0878 |
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| SMILES | NC(CCCCSc1ccccc1C(=O)O)C(=O)O |
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| InChI Key | LCZKQUCPKPHLGT-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 compoundsalkylarylthioethersalpha amino acidsbenzoic acidsbenzoyl derivativescarbocyclic fatty acidscarbonyl compoundsdicarboxylic acids and derivativeshydrocarbon derivativesmedium-chain fatty acidsmonoalkylaminesorganic oxidesorganonitrogen compoundsorganopnictogen compoundssulfenyl compoundsthiophenol ethersthiophenolsvinylogous thioesters |
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| Substituents | fatty acylcarbocyclic fatty acidcarbonyl groupcarboxylic acidbenzoylfatty acidalpha-amino acid or derivativesalkylarylthioetherorganosulfur compoundcarboxylic acid derivativearyl thioetherorganic oxidethiophenolo-sulfanylbenzoic acidthiophenol etherorganonitrogen compoundalpha-amino acidorganopnictogen compoundmedium-chain fatty acid1-carboxy-2-haloaromatic compoundbenzoic acidvinylogous thioestersulfenyl compoundaromatic homomonocyclic compoundorganic oxygen compoundthioetherdicarboxylic acid or derivativeshydrocarbon derivativeprimary aliphatic amineorganic nitrogen compoundorganooxygen compound |
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