| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:39:18 UTC |
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| Update Date | 2025-03-21 17:58:21 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00013867 |
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| Frequency | 320.5 |
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| Structure | |
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| Chemical Formula | C13H18N5O2S+ |
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| Molecular Mass | 308.1176 |
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| SMILES | Cc1ncc(C[n+]2csc(CC(N)C(=O)O)c2C)c(N)n1 |
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| InChI Key | QWQAIOGTAYVUCR-UHFFFAOYSA-O |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | organoheterocyclic compounds |
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| Class | diazines |
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| Subclass | pyrimidines and pyrimidine derivatives |
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| Direct Parent | thiamines |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | 4,5-disubstituted thiazolesalpha amino acidsamino acidsazacyclic compoundscarbonyl compoundscarboxylic acidsheteroaromatic compoundshydrocarbon derivativesimidolactamsmonoalkylaminesmonocarboxylic acids and derivativesorganic cationsorganic oxidesorganopnictogen compounds |
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| Substituents | carbonyl groupcarboxylic acidaromatic heteromonocyclic compoundamino acid or derivativesamino acidalpha-amino acid or derivativescarboxylic acid derivativeorganic oxidethiamineorganonitrogen compoundalpha-amino acidorganopnictogen compoundorganic cationimidolactamazoleazacycleheteroaromatic compound4,5-disubstituted 1,3-thiazolemonocarboxylic acid or derivativesorganic oxygen compoundhydrocarbon derivativeprimary aliphatic amineprimary amineorganic nitrogen compoundthiazoleamineorganooxygen compound |
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