| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:46:42 UTC |
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| Update Date | 2025-03-25 00:48:55 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02170897 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C13H15NO7S |
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| Molecular Mass | 329.0569 |
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| SMILES | CC(=O)NC(CSCC(=O)c1c(O)cc(O)cc1O)C(=O)O |
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| InChI Key | AVCHGUXSDBLGNT-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 | n-acyl-alpha amino acids |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidsacetamidesacylphloroglucinols and derivativesalkyl-phenylketonesalpha amino acidsaryl alkyl ketonesbenzoyl derivativescarboxylic acidscysteine and derivativesdialkylthioethershydrocarbon derivativesmonocarboxylic acids and derivativesorganic oxidesorganonitrogen compoundsorganopnictogen compoundssecondary carboxylic acid amidessulfenyl compoundsvinylogous acids |
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| Substituents | monocyclic benzene moietycarbonyl groupcarboxylic acidaryl alkyl ketonebenzoyl1-hydroxy-2-unsubstituted benzenoidorganosulfur compoundketonephloroglucinol derivativeorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundacetamideacylphloroglucinol derivativesulfenyl compoundn-acyl-alpha-amino aciddialkylthioetherbenzenetriol1-hydroxy-4-unsubstituted benzenoidcarboxamide groupphenylketonearomatic homomonocyclic compoundsecondary carboxylic acid amidevinylogous acidmonocarboxylic acid or derivativesorganic oxygen compoundthioethercysteine or derivativesphenolhydrocarbon derivativebenzenoidorganic nitrogen compoundalkyl-phenylketoneorganooxygen compoundaryl ketone |
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