| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:40:11 UTC |
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| Update Date | 2025-03-25 00:46:36 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02156219 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C15H17N2O4S+ |
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| Molecular Mass | 321.0904 |
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| SMILES | Cc1c(CC(N)C(=O)O)sc[n+]1Cc1ccccc1C(=O)O |
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| InChI Key | STBXAZWCDDLXBG-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 acids |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | 1-carboxy-2-haloaromatic compounds4,5-disubstituted thiazolesazacyclic compoundsbenzoic acidsbenzoyl derivativescarbonyl compoundsdicarboxylic acids and derivativesheteroaromatic compoundshydrocarbon derivativesmonoalkylaminesorganic cationsorganic oxidesorganonitrogen compoundsorganopnictogen compounds |
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| Substituents | monocyclic benzene moietycarbonyl groupcarboxylic acidaromatic heteromonocyclic compoundbenzoylorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compound1-carboxy-2-haloaromatic compoundorganic cationbenzoic acidorganoheterocyclic compoundazoleazacycleheteroaromatic compoundbenzoic acid or derivatives4,5-disubstituted 1,3-thiazoleorganic oxygen compounddicarboxylic acid or derivativeshydrocarbon derivativebenzenoidprimary aliphatic amineorganic nitrogen compoundthiazoleorganooxygen compound |
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