| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:43:10 UTC |
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| Update Date | 2025-03-25 00:47:36 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02162819 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C13H17N3O9S |
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| Molecular Mass | 391.0686 |
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| SMILES | O=C(Cc1c[nH]c(=S)[nH]1)NCC(=O)OC1OC(C(=O)O)C(O)C(O)C1O |
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| InChI Key | HPQZFXVEDRAHMG-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 | acyl glycines |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | acetalsalpha amino acidsalpha-amino acyl ester of carbohydratesazacyclic compoundsbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acid esterscarboxylic acidsdicarboxylic acids and derivativesglucuronic acid derivativesheteroaromatic compoundshydrocarbon derivativesimidazolesimidazolethionesmonosaccharideso-glucuronidesorganic oxidesorganonitrogen compoundsorganopnictogen compoundsoxacyclic compoundsoxanespyran carboxylic acidssecondary alcoholssecondary carboxylic acid amidesthioureas |
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| Substituents | carbonyl groupthioureacarboxylic acidglucuronic acid or derivativesaromatic heteromonocyclic compoundo-glucuronidemonosaccharideimidazole-2-thioneorganosulfur compoundpyran carboxylic acid1-o-glucuronidebeta-hydroxy acidsaccharideorganic oxideacetalimidazoleorganonitrogen compoundalpha-amino acidorganopnictogen compoundoxaneorganoheterocyclic compoundazolealcoholpyran carboxylic acid or derivativesalpha-amino acid esterazacycleheteroaromatic compoundhydroxy acidcarboxamide groupn-acylglycineoxacyclesecondary carboxylic acid amideorganic oxygen compoundpyrancarboxylic acid esteralpha-amino acyl ester of carbohydratesecondary alcoholdicarboxylic acid or derivativeshydrocarbon derivativeorganic nitrogen compoundorganooxygen compound |
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