| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:14:59 UTC |
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| Update Date | 2025-03-25 00:59:11 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02235617 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C21H30N2O12 |
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| Molecular Mass | 502.1799 |
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| SMILES | COc1cc(CC(CNC(=O)CCC(N)C(=O)O)OC2OC(C(=O)O)C(O)C(O)C2O)ccc1O |
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| InChI Key | AJLVFLMUAZWIIC-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 | glutamine and derivatives |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoidsacetalsalkyl aryl ethersalpha amino acidsanisolesbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acidsdicarboxylic acids and derivativesglucuronic acid derivativeshydrocarbon derivativesmethoxybenzenesmethoxyphenolsmonoalkylaminesmonosaccharidesn-acyl amineso-glucuronidesorganic oxidesorganonitrogen compoundsorganopnictogen compoundsoxacyclic compoundsoxanesphenoxy compoundspyran carboxylic acidssecondary alcoholssecondary carboxylic acid amides |
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| Substituents | phenol ethermonocyclic benzene moietycarboxylic acidglutamine or derivativeso-glucuronidemethoxyphenolmonosaccharidepyran carboxylic acid1-o-glucuronidebeta-hydroxy acidsaccharideacetalorganonitrogen compoundalpha-amino acidoxaneorganoheterocyclic compoundalcoholmethoxybenzenesecondary carboxylic acid amideanisoledicarboxylic acid or derivativesphenolhydrocarbon derivativeprimary aliphatic aminephenoxy compoundfatty acylcarbonyl groupetherglucuronic acid or derivativesaromatic heteromonocyclic compoundfatty amide1-hydroxy-2-unsubstituted benzenoidalkyl aryl etherorganic oxideorganopnictogen compoundpyran carboxylic acid or derivativeshydroxy acidcarboxamide groupn-acyl-amineoxacycleorganic oxygen compoundpyransecondary alcoholbenzenoidorganic nitrogen compoundorganooxygen compound |
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