| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:00:36 UTC |
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| Update Date | 2025-03-25 00:53:53 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02202610 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C12H9F5O4 |
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| Molecular Mass | 312.0421 |
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| SMILES | O=C(O)c1ccccc1C(=O)OCCC(F)(F)C(F)(F)F |
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| InChI Key | XRLBMSIXYVJEFS-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 compoundsalkyl fluoridesbenzoic acidsbenzoyl derivativescarboxylic acid estersdicarboxylic acids and derivativeshydrocarbon derivativesorganic oxidesorganofluoridesorganooxygen compounds |
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| Substituents | carboxylic acidalkyl fluorideorganofluoridebenzoylbenzoate estercarboxylic acid derivativeorganohalogen compoundaromatic homomonocyclic compoundorganic oxideorganic oxygen compoundcarboxylic acid esterdicarboxylic acid or derivativesalkyl halidehydrocarbon derivative1-carboxy-2-haloaromatic compoundbenzoic acidorganooxygen compound |
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