| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:20:48 UTC |
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| Update Date | 2025-03-21 18:36:46 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00112264 |
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| Frequency | 23.7 |
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| Structure | |
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| Chemical Formula | C16H19NO12 |
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| Molecular Mass | 417.0907 |
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| SMILES | Cc1c(C(=O)NCC(=O)OC2OC(C(=O)O)C(O)C(O)C2O)cc(O)c(O)c1O |
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| InChI Key | MNCUNMNKVLSJMK-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 | 1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidsacetalsalpha amino acidsalpha-amino acyl ester of carbohydratesbenzoyl derivativesbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acid esterscarboxylic acidsdicarboxylic acids and derivativesglucuronic acid derivativeshippuric acids and derivativeshydrocarbon derivativesmeta cresolsmonosaccharideso-glucuronidesorganic oxidesorganonitrogen compoundsorganopnictogen compoundsortho cresolsoxacyclic compoundsoxanespara cresolspyran carboxylic acidspyrogallols and derivativessecondary alcoholssecondary carboxylic acid amideso-toluamides |
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| Substituents | monocyclic benzene moietycarboxylic acidbenzoylo-glucuronidemonosaccharidepyran carboxylic acid1-o-glucuronidebeta-hydroxy acidsaccharideacetalp-cresolo-cresolorganonitrogen compoundalpha-amino acidoxaneorganoheterocyclic compoundalcoholpyrogallol derivativealpha-amino acid esterbenzenetrioln-acylglycinesecondary carboxylic acid amidecarboxylic acid esterdicarboxylic acid or derivativesphenolhydrocarbon derivativecarbonyl groupglucuronic acid or derivativesaromatic heteromonocyclic compound1-hydroxy-2-unsubstituted benzenoidtoluamidebenzamideorganic oxideo-toluamideorganopnictogen compoundpyran carboxylic acid or derivativesm-cresolhippuric acid or derivativesbenzoic acid or derivativeshydroxy acid1-hydroxy-4-unsubstituted benzenoidcarboxamide groupoxacycleorganic oxygen compoundpyranalpha-amino acyl ester of carbohydratesecondary alcoholbenzenoidorganic nitrogen compoundtolueneorganooxygen compound |
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