| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:10:00 UTC |
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| Update Date | 2025-03-25 00:57:23 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02224454 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C18H21NO6 |
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| Molecular Mass | 347.1369 |
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| SMILES | O=C(O)C(=O)CC(=O)c1ccc(NCC2CCC(C(=O)O)CC2)cc1 |
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| InChI Key | ZOEHLOBYQMVRKK-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 | carbonyl compounds |
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| Direct Parent | alkyl-phenylketones |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | alpha-hydroxy ketonesalpha-keto acids and derivativesamino acidsaryl alkyl ketonesbenzoyl derivativesbutyrophenonescarboxylic acidsdicarboxylic acids and derivativesgamma-keto acids and derivativeshydrocarbon derivativesorganic oxidesorganopnictogen compoundsphenylalkylaminessecondary alkylarylamines |
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| Substituents | monocyclic benzene moietycarboxylic acidaryl alkyl ketoneamino acid or derivativesamino acidbenzoylalpha-hydroxy ketonecarboxylic acid derivativeorganic oxideorganonitrogen compoundalpha-keto acidorganopnictogen compoundsecondary aminesecondary aliphatic/aromatic aminegamma-keto acidbutyrophenonearomatic homomonocyclic compoundketo aciddicarboxylic acid or derivativesphenylalkylaminehydrocarbon derivativebenzenoidorganic nitrogen compoundaminealkyl-phenylketone |
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