| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:14:12 UTC |
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| Update Date | 2025-03-25 00:58:56 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02233753 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C15H20N2O4S |
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| Molecular Mass | 324.1144 |
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| SMILES | NC(CCSCC=NC(Cc1ccccc1)C(=O)O)C(=O)O |
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| InChI Key | HTXOSPCIWDRRAX-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 | phenylalanine and derivatives |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | aldiminesalpha amino acidsamphetamines and derivativesbenzene and substituted derivativescarbonyl compoundscarboxylic acidsdialkylthioethersdicarboxylic acids and derivativesfatty acylshydrocarbon derivativesmonoalkylaminesorganic oxidesorganopnictogen compoundsphenylpropanoic acidspropargyl-type 1,3-dipolar organic compoundssulfenyl compoundsthia fatty acids |
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| Substituents | fatty acylmonocyclic benzene moietycarbonyl groupcarboxylic acid3-phenylpropanoic-acidimineorganosulfur compoundpropargyl-type 1,3-dipolar organic compoundaldimineorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundamphetamine or derivativessulfenyl compounddialkylthioetherorganic 1,3-dipolar compoundaromatic homomonocyclic compoundthia fatty acidphenylalanine or derivativesorganic oxygen compoundthioetherdicarboxylic acid or derivativeshydrocarbon derivativebenzenoidprimary aliphatic amineorganic nitrogen compoundorganooxygen compound |
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