| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:49:30 UTC |
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| Update Date | 2025-03-25 00:49:54 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02177392 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C17H30N3O5S+ |
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| Molecular Mass | 388.1901 |
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| SMILES | COCCc1sc[n+](CCCCC(N)C(=O)O)c1CCCC(N)C(=O)O |
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| InChI Key | XIJUABCVIWWGDA-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 | 4,5-disubstituted thiazolesazacyclic compoundscarbonyl compoundscarboxylic acidsdialkyl ethersdicarboxylic acids and derivativesheteroaromatic compoundsheterocyclic fatty acidshydrocarbon derivativesmedium-chain fatty acidsmedium-chain hydroxy acids and derivativesmonoalkylaminesorganic cationsorganic oxidesorganonitrogen compoundsorganopnictogen compounds |
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| Substituents | fatty acylcarbonyl groupethercarboxylic acidaromatic heteromonocyclic compoundheterocyclic fatty acidfatty acidmedium-chain hydroxy aciddialkyl etherorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundmedium-chain fatty acidorganic cationorganoheterocyclic compoundazoleazacycleheteroaromatic compound4,5-disubstituted 1,3-thiazoleorganic oxygen compounddicarboxylic acid or derivativeshydrocarbon derivativeprimary aliphatic amineorganic nitrogen compoundthiazoleorganooxygen compound |
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