| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:52:32 UTC |
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| Update Date | 2025-03-25 00:51:00 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02184215 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C8H11NO5S |
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| Molecular Mass | 233.0358 |
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| SMILES | NC(C(=O)O)C(=O)C=CCSCC(=O)O |
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| InChI Key | PQPBXFBNKFXBSM-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 | alpha amino acids |
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| Geometric Descriptor | aliphatic acyclic compounds |
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| Alternative Parents | 1,3-dicarbonyl compoundsacryloyl compoundsbeta-hydroxy ketonesbeta-keto acids and derivativescarboxylic acidsdialkylthioethersdicarboxylic acids and derivativesenoneshydrocarbon derivativesmedium-chain keto acids and derivativesmonoalkylaminesorganic oxidesorganonitrogen compoundsorganopnictogen compoundssulfenyl compoundsb'-hydroxy-alpha,beta-unsaturated ketones |
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| Substituents | beta-hydroxy ketonealiphatic acyclic compoundcarbonyl groupcarboxylic acidb'-hydroxy-alpha,beta-unsaturated-ketonealpha,beta-unsaturated ketoneorganosulfur compoundbeta-keto acidketoneorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundenonesulfenyl compounddialkylthioetherorganic oxygen compoundthioetherketo aciddicarboxylic acid or derivativeshydrocarbon derivativeacryloyl-groupprimary aliphatic amineorganic nitrogen compound1,3-dicarbonyl compoundorganooxygen compoundmedium-chain keto acid |
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