| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:55:02 UTC |
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| Update Date | 2025-03-21 18:04:26 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00050587 |
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| Frequency | 64.9 |
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| Structure | |
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| Chemical Formula | C21H21N3O8S |
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| Molecular Mass | 475.1049 |
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| SMILES | O=CN1c2ccccc2S(=O)(=O)C1CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1 |
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| InChI Key | YJPIDCAKBGYKLM-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 | alpha amino acidsamino acidsazacyclic compoundsbenzothiazolesbenzoyl derivativescarbonyl compoundscarboxylic acidsdicarboxylic acids and derivativeshippuric acids and derivativeshydrocarbon derivativesn-acyl-alpha amino acidsorganic oxidesorganopnictogen compoundsphenylalkylaminessecondary alkylarylaminessecondary carboxylic acid amidessulfonestertiary carboxylic acid amidesthiazoles |
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| Substituents | monocyclic benzene moietycarbonyl groupcarboxylic acidamino acidbenzoylbenzamideorganic oxidearomatic heteropolycyclic compoundtertiary carboxylic acid amideorganonitrogen compoundalpha-amino acidbenzo-thiazoleorganopnictogen compoundorganoheterocyclic compoundn-acyl-alpha amino acid or derivatives1,3-benzothiazoleazacyclen-acyl-alpha-amino acidhippuric acid or derivativesbenzoic acid or derivativesglutamic acid or derivativessecondary aminecarboxamide groupsecondary aliphatic/aromatic aminesecondary carboxylic acid amideorganic oxygen compounddicarboxylic acid or derivativesphenylalkylaminehydrocarbon derivativebenzenoidorganic nitrogen compoundthiazoleamineorganooxygen compoundsulfone |
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