| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:10:24 UTC |
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| Update Date | 2025-03-21 18:31:40 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00087036 |
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| Frequency | 32.7 |
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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 | CC(C(=O)O)c1ccc(CSCC(N)C(=O)O)cc1 |
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| InChI Key | XHOVPBCQWCINPX-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 | cysteine and derivatives |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | alpha amino acidsaromatic monoterpenoidsbenzene and substituted derivativescarbonyl compoundscarboxylic acidsdialkylthioethersdicarboxylic acids and derivativeshydrocarbon derivativesmonoalkylaminesmonocyclic monoterpenoidsorganic oxidesorganonitrogen compoundsorganopnictogen compoundsphenylpropanoic acidssulfenyl compounds |
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| Substituents | monoterpenoidmonocyclic benzene moietycarbonyl groupmonocyclic monoterpenoidcarboxylic acidp-cymeneorganosulfur compoundorganic oxide2-phenylpropanoic-acidorganonitrogen compoundalpha-amino acidorganopnictogen compoundsulfenyl compounddialkylthioetheraromatic homomonocyclic compoundorganic oxygen compoundthioethercysteine or derivativesdicarboxylic acid or derivativeshydrocarbon derivativebenzenoidprimary aliphatic amineorganic nitrogen compoundorganooxygen compoundaromatic monoterpenoid |
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