| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:45:54 UTC |
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| Update Date | 2025-03-25 00:48:35 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02169055 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C17H22N2O6S |
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| Molecular Mass | 382.1199 |
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| SMILES | CC(C)CC(N=C(O)C(Cc1c[nH]c2ccccc12)S(=O)(=O)O)C(=O)O |
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| InChI Key | VLAKEKIPJKUPFH-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 | leucine and derivatives |
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| Geometric Descriptor | aromatic heteropolycyclic compounds |
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| Alternative Parents | alpha amino acidsazacyclic compoundsbenzenoidscarbonyl compoundscarboximidic acidscarboxylic acidsheteroaromatic compoundshydrocarbon derivativesindolesmonocarboxylic acids and derivativesorganic oxidesorganonitrogen compoundsorganopnictogen compoundsorganosulfonic acidspropargyl-type 1,3-dipolar organic compoundspyrrolessulfonyls |
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| Substituents | organosulfonic acid or derivativescarboximidic acidcarbonyl groupcarboxylic acidindoleorganosulfonic acidorganosulfur compoundpropargyl-type 1,3-dipolar organic compoundorganic oxidearomatic heteropolycyclic compoundleucine or derivativesorganonitrogen compoundalpha-amino acidorganopnictogen compoundorganoheterocyclic compoundazacycleheteroaromatic compoundindole or derivativesorganic 1,3-dipolar compoundmonocarboxylic acid or derivativessulfonylorganic oxygen compoundorganic sulfonic acid or derivativespyrrolehydrocarbon derivativebenzenoidorganic nitrogen compoundorganooxygen compound |
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