| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:56:25 UTC |
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| Update Date | 2025-03-21 18:04:56 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00053717 |
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| Frequency | 60.2 |
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| Structure | |
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| Chemical Formula | C16H22O4 |
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| Molecular Mass | 278.1518 |
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| SMILES | CCC(CCCC(=O)O)COC(=O)c1ccccc1C |
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| InChI Key | NDCGHWZLXMBGIP-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 | benzoic acids and derivatives |
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| Direct Parent | benzoic acid esters |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | benzoyl derivativesbranched fatty acidscarbocyclic fatty acidscarbonyl compoundscarboxylic acid esterscarboxylic acidsdicarboxylic acids and derivativeshydrocarbon derivativesmedium-chain fatty acidsmedium-chain hydroxy acids and derivativesorganic oxidestoluenes |
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| Substituents | fatty acylcarbocyclic fatty acidcarbonyl groupcarboxylic acidbenzoylfatty acidbenzoate estercarboxylic acid derivativebranched fatty acidmedium-chain hydroxy acidaromatic homomonocyclic compoundorganic oxideorganic oxygen compoundcarboxylic acid esterdicarboxylic acid or derivativeshydrocarbon derivativemedium-chain fatty acidtolueneorganooxygen compound |
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