| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:51:08 UTC |
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| Update Date | 2025-03-25 00:50:28 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02181106 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C14H17NO5S |
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| Molecular Mass | 311.0827 |
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| SMILES | O=C(O)CC(N=C(O)CCSCc1ccccc1)C(=O)O |
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| InChI Key | REKUEQYOBZXFIW-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 homomonocyclic compounds |
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| Alternative Parents | alpha amino acidsbenzene and substituted derivativescarbonyl compoundscarboximidic acidscarboxylic acidsdialkylthioethersdicarboxylic acids and derivativeshydrocarbon derivativesorganic oxidesorganonitrogen compoundsorganopnictogen compoundspropargyl-type 1,3-dipolar organic compoundssulfenyl compounds |
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| Substituents | carboximidic acidmonocyclic benzene moietycarbonyl groupcarboxylic acidorganosulfur compoundpropargyl-type 1,3-dipolar organic compoundorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundsulfenyl compounddialkylthioetherorganic 1,3-dipolar compoundaromatic homomonocyclic compoundorganic oxygen compoundthioetheraspartic acid or derivativesdicarboxylic acid or derivativeshydrocarbon derivativebenzenoidorganic nitrogen compoundorganooxygen compound |
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