| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:16:06 UTC |
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| Update Date | 2025-03-25 00:59:35 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02238059 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C13H12N2O4S |
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| Molecular Mass | 292.0518 |
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| SMILES | O=C(O)CC(Nc1nc(-c2ccccc2)cs1)C(=O)O |
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| InChI Key | UPKDDRHMIZBKIE-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 | aspartic acid and derivatives |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | 2,4-disubstituted thiazolesalpha amino acidsamino acidsazacyclic compoundsbenzene and substituted derivativescarbonyl compoundscarboxylic acidsdicarboxylic acids and derivativesheteroaromatic compoundshydrocarbon derivativesorganic oxidesorganopnictogen compoundssecondary alkylarylamines |
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| Substituents | monocyclic benzene moietycarbonyl groupcarboxylic acidaromatic heteromonocyclic compoundamino acidorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundorganoheterocyclic compoundazoleazacycleheteroaromatic compoundsecondary aminesecondary aliphatic/aromatic amineorganic oxygen compound2,4-disubstituted 1,3-thiazoleaspartic acid or derivativesdicarboxylic acid or derivativeshydrocarbon derivativebenzenoidorganic nitrogen compoundthiazoleorganooxygen compoundamine |
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