| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:07:47 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 | DMID02219334 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C17H23NO9 |
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| Molecular Mass | 385.1373 |
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| SMILES | COc1cc(CC(N)C(=O)O)ccc1OC1CC(O)(C(=O)O)CC(O)C1O |
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| InChI Key | CUCLTIZLGXXYIA-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 | phenylalanine and derivatives |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | alkyl aryl ethersalpha amino acidsalpha hydroxy acids and derivativesanisolescarbonyl compoundscarboxylic acidscyclohexanolsdicarboxylic acids and derivativeshydrocarbon derivativesmethoxybenzenesmethoxylated amphetaminesmonoalkylaminesorganic oxidesorganonitrogen compoundsorganopnictogen compoundsphenoxy compoundsphenylpropanoic acidsquinic acids and derivativestertiary alcohols |
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| Substituents | phenol ethermonocyclic benzene moietycarbonyl groupethercarboxylic acid3-phenylpropanoic-acidalpha-hydroxy acidalkyl aryl etherorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundamphetamine or derivativesalcoholmethoxylated amphetaminecyclohexanolcyclitol or derivativeshydroxy acidcyclic alcoholmethoxybenzenearomatic homomonocyclic compoundtertiary alcoholphenylalanine or derivativesorganic oxygen compoundanisolesecondary alcoholdicarboxylic acid or derivativeshydrocarbon derivativebenzenoidprimary aliphatic amineorganic nitrogen compoundphenoxy compoundorganooxygen compoundquinic acid |
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