| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:00:04 UTC |
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| Update Date | 2025-03-21 18:06:17 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00062337 |
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| Frequency | 49.8 |
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| Structure | |
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| Chemical Formula | C16H21N2O3S+ |
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| Molecular Mass | 321.1267 |
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| SMILES | Cc1c(CCO)sc[n+]1Cc1ccc(CC(N)C(=O)O)cc1 |
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| InChI Key | YQZFGLARBHAQJK-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 | phenylalanine and derivatives |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | 4,5-disubstituted thiazolesalcohols and polyolsalpha amino acidsamphetamines and derivativesazacyclic compoundsbenzene and substituted derivativescarbonyl compoundscarboxylic acidsheteroaromatic compoundshydrocarbon derivativesmonoalkylaminesmonocarboxylic acids and derivativesorganic cationsorganic oxidesorganonitrogen compoundsorganopnictogen compoundsphenylpropanoic acids |
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| Substituents | monocyclic benzene moietycarbonyl groupcarboxylic acidaromatic heteromonocyclic compound3-phenylpropanoic-acidorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundorganic cationorganoheterocyclic compoundamphetamine or derivativesazolealcoholazacycleheteroaromatic compound4,5-disubstituted 1,3-thiazolemonocarboxylic acid or derivativesphenylalanine or derivativesorganic oxygen compoundhydrocarbon derivativebenzenoidprimary aliphatic amineorganic nitrogen compoundthiazoleorganooxygen compound |
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