| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:07:36 UTC |
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| Update Date | 2025-03-25 00:56:31 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02218931 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C13H17NO4 |
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| Molecular Mass | 251.1158 |
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| SMILES | COc1ccc(CNC2CCOC2=O)cc1OC |
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| InChI Key | HHEJOMNWRPXNFG-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 | alpha amino acid esters |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | alkyl aryl ethersalpha amino acidsanisolescarbonyl compoundscarboxylic acid estersdialkylaminesdimethoxybenzenesgamma butyrolactoneshydrocarbon derivativesmonocarboxylic acids and derivativesorganic oxidesorganopnictogen compoundsoxacyclic compoundsphenoxy compoundstetrahydrofurans |
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| Substituents | phenol ethermonocyclic benzene moietycarbonyl groupetheraromatic heteromonocyclic compoundalkyl aryl etherlactonedimethoxybenzeneorganic oxideo-dimethoxybenzeneorganonitrogen compoundalpha-amino acidorganopnictogen compoundorganoheterocyclic compoundsecondary aliphatic aminealpha-amino acid estertetrahydrofuransecondary aminemethoxybenzenegamma butyrolactoneoxacyclemonocarboxylic acid or derivativesorganic oxygen compoundanisolecarboxylic acid esterhydrocarbon derivativebenzenoidorganic nitrogen compoundphenoxy compoundorganooxygen compoundamine |
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