| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:29:18 UTC |
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| Update Date | 2025-03-21 18:41:07 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00132502 |
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| Frequency | 19.1 |
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| Structure | |
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| Chemical Formula | C16H18O7 |
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| Molecular Mass | 322.1053 |
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| SMILES | CCC(CCC(=O)C(=O)O)COC(=O)c1ccccc1C(=O)O |
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| InChI Key | NMVVZZSGWTVUKE-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 | 1-carboxy-2-haloaromatic compoundsalpha-hydroxy ketonesalpha-keto acids and derivativesbenzoic acidsbenzoyl derivativescarboxylic acid estershydrocarbon derivativesorganic oxidestricarboxylic acids and derivatives |
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| Substituents | carbonyl groupcarboxylic acidbenzoyltricarboxylic acid or derivativesbenzoate esteralpha-hydroxy ketonecarboxylic acid derivativeketonearomatic homomonocyclic compoundorganic oxideorganic oxygen compoundketo acidcarboxylic acid esteralpha-keto acidhydrocarbon derivative1-carboxy-2-haloaromatic compoundbenzoic acidorganooxygen compound |
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