| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:07:49 UTC |
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| Update Date | 2025-03-25 00:56:35 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02219415 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C18H21NO11 |
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| Molecular Mass | 427.1115 |
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| SMILES | COc1cc(C=CC(=O)NCC(=O)O)ccc1OC1C(O)OC(C(=O)O)C(O)C1O |
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| InChI Key | CBOUAQKRBQVSRQ-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 | 1,2-diolsalkyl aryl ethersalpha amino acidsanisolesbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acidscinnamic acids and derivativesdicarboxylic acids and derivativesglucuronic acid derivativeshemiacetalshydrocarbon derivativesmethoxybenzenesmonosaccharidesorganic oxidesorganonitrogen compoundsorganopnictogen compoundsoxacyclic compoundsoxanesphenoxy compoundspyran carboxylic acidssecondary alcoholssecondary carboxylic acid amides |
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| Substituents | phenol ethermonocyclic benzene moietycarbonyl groupethercarboxylic acidglucuronic acid or derivativesaromatic heteromonocyclic compoundmonosaccharidealkyl aryl etherpyran carboxylic acidcinnamic acid or derivativesbeta-hydroxy acidsaccharideorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundhemiacetaloxaneorganoheterocyclic compound1,2-diolalcoholpyran carboxylic acid or derivativeshydroxy acidcarboxamide groupmethoxybenzenen-acylglycineoxacyclesecondary carboxylic acid amideorganic oxygen compoundpyrananisolesecondary alcoholdicarboxylic acid or derivativeshydrocarbon derivativebenzenoidorganic nitrogen compoundphenoxy compoundorganooxygen compound |
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