| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:59:28 UTC |
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| Update Date | 2025-03-25 00:53:30 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02200035 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C13H12ClNO7 |
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| Molecular Mass | 329.0302 |
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| SMILES | N#Cc1cc(Cl)ccc1OC1C(O)OC(C(=O)O)C(O)C1O |
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| InChI Key | MCIABZMWLFURRP-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | organic oxygen compounds |
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| Class | organooxygen compounds |
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| Subclass | carbohydrates and carbohydrate conjugates |
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| Direct Parent | glucuronic acid derivatives |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | 1,2-diolsalkyl aryl ethersaryl chloridesbenzonitrilesbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acidschlorobenzeneshemiacetalshydrocarbon derivativesmonocarboxylic acids and derivativesmonosaccharidesnitrilesorganic oxidesorganochloridesorganonitrogen compoundsorganopnictogen compoundsoxacyclic compoundsoxanesphenol ethersphenoxy compoundspyran carboxylic acidssecondary alcohols |
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| Substituents | phenol ethermonocyclic benzene moietycarbonyl groupethernitrilecarboxylic acidglucuronic acid or derivativesaromatic heteromonocyclic compoundorganochloridemonosaccharidealkyl aryl ethercarboxylic acid derivativeorganohalogen compoundpyran carboxylic acidbeta-hydroxy acidorganic oxideorganonitrogen compoundorganopnictogen compoundhemiacetaloxanecarbonitrileorganoheterocyclic compound1,2-diolaryl chloridechlorobenzenealcoholpyran carboxylic acid or derivativeshydroxy acidbenzonitrilearyl halideoxacyclemonocarboxylic acid or derivativespyransecondary alcoholhydrocarbon derivativebenzenoidorganic nitrogen compoundhalobenzenephenoxy compound |
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