| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:14:42 UTC |
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| Update Date | 2025-03-25 00:59:04 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02234910 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C12H16N2O3 |
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| Molecular Mass | 236.1161 |
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| SMILES | CNC(CC(=O)c1ccccc1N)C(=O)OC |
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| InChI Key | PUPNKKAQBIDQSY-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 homomonocyclic compounds |
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| Alternative Parents | alkyl-phenylketonesalpha amino acidsaryl alkyl ketonesbenzoyl derivativesbutyrophenonesdialkylaminesfatty acid estersgamma-keto acids and derivativeshydrocarbon derivativesmethyl estersmonocarboxylic acids and derivativesorganic oxidesorganopnictogen compoundsprimary aminesvinylogous amides |
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| Substituents | fatty acylmonocyclic benzene moietycarbonyl grouparyl alkyl ketonebenzoylketoneorganic oxidemethyl esterorganonitrogen compoundalpha-amino acidorganopnictogen compoundvinylogous amidesecondary aliphatic aminealpha-amino acid estersecondary aminephenylketonegamma-keto acidbutyrophenonearomatic homomonocyclic compoundfatty acid estermonocarboxylic acid or derivativesorganic oxygen compoundketo acidcarboxylic acid esterhydrocarbon derivativebenzenoidprimary amineorganic nitrogen compoundaminealkyl-phenylketoneorganooxygen compoundaryl ketone |
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