| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:39:02 UTC |
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| Update Date | 2025-03-25 00:46:09 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02153574 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C25H28N2O6S |
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| Molecular Mass | 484.1668 |
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| SMILES | COc1ccc(C2Sc3ccccc3N(CCN3CCCC3C(=O)O)C(=O)C2OC(C)=O)cc1 |
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| InChI Key | CQVIPYLOQAQBEV-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 | proline and derivatives |
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| Geometric Descriptor | aromatic heteropolycyclic compounds |
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| Alternative Parents | alkyl aryl ethersalkylarylthioethersalpha amino acidsamino acidsanisolesazacyclic compoundsbenzothiazepinescarbonyl compoundscarboxylic acid esterscarboxylic acidsdicarboxylic acids and derivativeshydrocarbon derivativeslactamsmethoxybenzenesn-alkylpyrrolidinesorganic oxidesorganopnictogen compoundsphenoxy compoundspyrrolidine carboxylic acidstertiary carboxylic acid amidestrialkylamines |
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| Substituents | phenol ethermonocyclic benzene moietycarbonyl groupetherlactamcarboxylic acidamino acidalkyl aryl etheralkylarylthioetheraryl thioetherorganic oxidearomatic heteropolycyclic compoundpyrrolidine carboxylic acidtertiary carboxylic acid amidealpha-amino acidorganonitrogen compoundorganopnictogen compoundbenzothiazepinepyrrolidinetertiary amineorganoheterocyclic compoundproline or derivativesazacyclen-alkylpyrrolidinetertiary aliphatic aminecarboxamide groupmethoxybenzenepyrrolidine carboxylic acid or derivativesorganic oxygen compoundthioetheranisolecarboxylic acid esterdicarboxylic acid or derivativeshydrocarbon derivativebenzenoidorganic nitrogen compoundphenoxy compoundamineorganooxygen compound |
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