| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:40:07 UTC |
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| Update Date | 2025-03-25 00:46:35 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02156059 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C13H22N2O9S |
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| Molecular Mass | 382.1046 |
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| SMILES | CSCCC(N)C(=O)NCC(=O)OC1OC(C(=O)O)C(O)C(O)C1O |
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| InChI Key | ZWSHPEVTYWIGJM-UHFFFAOYSA-N |
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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 | peptides |
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| Geometric Descriptor | aliphatic heteromonocyclic compounds |
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| Alternative Parents | acetalsacyl glycinesalpha amino acid amidesalpha amino acidsalpha-amino acyl ester of carbohydratesbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acid esterscarboxylic acidsdialkylthioethersdicarboxylic acids and derivativesglucuronic acid derivativeshydrocarbon derivativesmethionine and derivativesmonoalkylaminesmonosaccharidesn-acyl amineso-glucuronidesorganic oxidesorganonitrogen compoundsorganopnictogen compoundsoxacyclic compoundsoxanespyran carboxylic acidssecondary alcoholssecondary carboxylic acid amidessulfenyl compounds |
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| Substituents | carboxylic acido-glucuronidemonosaccharidealpha-amino acid or derivativespyran carboxylic acidalpha peptide1-o-glucuronidebeta-hydroxy acidsaccharideacetalorganonitrogen compoundalpha-amino acidoxaneorganoheterocyclic compoundn-acyl-alpha amino acid or derivativesalcoholsulfenyl compoundalpha-amino acid amidealpha-amino acid estern-acyl-alpha-amino aciddialkylthioethern-acylglycinesecondary carboxylic acid amidethioethercarboxylic acid estermethionine or derivativesdicarboxylic acid or derivativeshydrocarbon derivativeprimary aliphatic aminefatty acylcarbonyl groupglucuronic acid or derivativesfatty amideorganosulfur compoundorganic oxidealiphatic heteromonocyclic compoundorganopnictogen compoundpyran carboxylic acid or derivativeshydroxy acidcarboxamide groupn-acyl-amineoxacycleorganic oxygen compoundpyranalpha-amino acyl ester of carbohydratesecondary alcoholorganic nitrogen compoundorganooxygen compound |
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