| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:05:24 UTC |
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| Update Date | 2025-03-21 18:28:59 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00075090 |
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| Frequency | 39.4 |
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| Structure | |
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| Chemical Formula | C13H14N2O3S |
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| Molecular Mass | 278.0725 |
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| SMILES | CC(=O)NC(CSc1c[nH]c2ccccc12)C(=O)O |
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| InChI Key | XGXMNJHBQJGQFK-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 heteropolycyclic compounds |
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| Alternative Parents | acetamidesalkylarylthioethersalpha amino acidsazacyclic compoundsbenzenoidscarbonyl compoundscarboxylic acidscysteine and derivativesheteroaromatic compoundshydrocarbon derivativesindolesmonocarboxylic acids and derivativesorganic oxidesorganonitrogen compoundsorganopnictogen compoundspyrrolessecondary carboxylic acid amidessulfenyl compounds |
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| Substituents | carbonyl groupcarboxylic acidindolealkylarylthioetherorganosulfur compoundaryl thioetherorganic oxidearomatic heteropolycyclic compoundorganonitrogen compoundalpha-amino acidorganopnictogen compoundorganoheterocyclic compoundacetamidesulfenyl compoundazacyclen-acyl-alpha-amino acidheteroaromatic compoundindole or derivativescarboxamide groupsecondary carboxylic acid amidemonocarboxylic acid or derivativesorganic oxygen compoundthioethercysteine or derivativespyrrolehydrocarbon derivativebenzenoidorganic nitrogen compoundorganooxygen compound |
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