| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:53:40 UTC |
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| Update Date | 2025-03-21 18:03:56 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00047372 |
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| Frequency | 70.4 |
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| Structure | |
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| Chemical Formula | C22H23N3O6S |
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| Molecular Mass | 457.1308 |
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| SMILES | O=CN1c2ccccc2SCC1CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1 |
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| InChI Key | DUVLLVLAUJLIDD-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 | glutamic acid and derivatives |
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| Geometric Descriptor | aromatic heteropolycyclic compounds |
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| Alternative Parents | 1,4-thiazinesalkylarylthioethersalpha amino acidsamino acidsazacyclic compoundsbenzothiazinesbenzoyl derivativescarbonyl compoundscarboxylic acidsdicarboxylic acids and derivativeshippuric acids and derivativeshydrocarbon derivativesn-acyl-alpha amino acidsorganic oxidesorganopnictogen compoundsphenylalkylaminessecondary alkylarylaminessecondary carboxylic acid amidestertiary carboxylic acid amides |
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| Substituents | monocyclic benzene moietycarbonyl groupcarboxylic acidamino acidbenzoylbenzothiazinealkylarylthioetherbenzamidearyl thioetherorganic oxidearomatic heteropolycyclic compoundtertiary carboxylic acid amideorganonitrogen compoundalpha-amino acidorganopnictogen compoundorganoheterocyclic compoundn-acyl-alpha amino acid or derivativespara-thiazineazacyclen-acyl-alpha-amino acidhippuric acid or derivativesbenzoic acid or derivativesglutamic acid or derivativessecondary aminecarboxamide groupsecondary aliphatic/aromatic aminesecondary carboxylic acid amideorganic oxygen compoundthioetherdicarboxylic acid or derivativesphenylalkylaminehydrocarbon derivativebenzenoidorganic nitrogen compoundamineorganooxygen compound |
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