| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:47:51 UTC |
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| Update Date | 2025-03-21 18:01:32 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00033373 |
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| Frequency | 108.7 |
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| Structure | |
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| Chemical Formula | C12H17NO4 |
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| Molecular Mass | 239.1158 |
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| SMILES | COc1cc(CCCC(N)C(=O)O)ccc1O |
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| InChI Key | YKAKONXYXRHMII-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | benzenoids |
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| Class | benzene and substituted derivatives |
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| Subclass | phenylbutylamines |
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| Direct Parent | phenylbutylamines |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoidsalkyl aryl ethersalpha amino acidsamino fatty acidsanisolescarbocyclic fatty acidscarbonyl compoundscarboxylic acidshydrocarbon derivativeshydroxy fatty acidsmedium-chain fatty acidsmedium-chain hydroxy acids and derivativesmethoxybenzenesmethoxyphenolsmonoalkylaminesmonocarboxylic acids and derivativesorganic oxidesorganonitrogen compoundsorganopnictogen compoundsphenoxy compounds |
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| Substituents | fatty acylcarbocyclic fatty acidphenol ethercarbonyl groupethercarboxylic acid1-hydroxy-2-unsubstituted benzenoidmethoxyphenolfatty acidalpha-amino acid or derivativesalkyl aryl ethercarboxylic acid derivativemedium-chain hydroxy acidorganic oxidephenylbutylamineorganonitrogen compoundalpha-amino acidorganopnictogen compoundmedium-chain fatty acidhydroxy fatty acidamino fatty acidmethoxybenzenearomatic homomonocyclic compoundmonocarboxylic acid or derivativesorganic oxygen compoundanisolephenolhydrocarbon derivativeprimary aliphatic amineorganic nitrogen compoundphenoxy compoundorganooxygen compound |
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