| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:05:17 UTC |
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| Update Date | 2025-03-25 00:55:40 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02213612 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C12H19N2O2S+ |
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| Molecular Mass | 255.1162 |
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| SMILES | COC(=O)C(Cc1ccc(=S)[nH]c1)[N+](C)(C)C |
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| InChI Key | NDUIIJGBEQBVMU-UHFFFAOYSA-O |
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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 | alpha amino acid esters |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | alpha amino acidsaminesazacyclic compoundscarbonyl compoundsfatty acid estersheteroaromatic compoundshydrocarbon derivativesmethyl estersmethylpyridinesmonocarboxylic acids and derivativesorganic cationsorganic oxidesorganic saltsorganopnictogen compoundsorganosulfur compoundstetraalkylammonium saltsthiolactams |
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| Substituents | fatty acylcarbonyl grouparomatic heteromonocyclic compoundorganosulfur compoundorganic oxidemethyl esterorganonitrogen compoundalpha-amino acidorganopnictogen compoundorganic cationorganic saltorganoheterocyclic compoundtetraalkylammonium saltalpha-amino acid esterazacyclequaternary ammonium saltheteroaromatic compoundmethylpyridinefatty acid estermonocarboxylic acid or derivativespyridineorganic oxygen compoundcarboxylic acid esterthiolactamhydrocarbon derivativeorganic nitrogen compoundamineorganooxygen compound |
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