| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:49:36 UTC |
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| Update Date | 2025-03-25 00:49:56 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02177625 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C18H12F3NO3 |
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| Molecular Mass | 347.0769 |
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| SMILES | N#Cc1ccc2c(c1)COC2(Cc1cccc(C(F)(F)F)c1)C(=O)O |
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| InChI Key | RELZVVRCPZUPQF-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | phenylpropanoids and polyketides |
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| Class | phenylpropanoic acids |
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| Subclass | phenylpropanoic acids |
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| Direct Parent | phenylpropanoic acids |
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| Geometric Descriptor | aromatic heteropolycyclic compounds |
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| Alternative Parents | alkyl fluoridescarbonyl compoundscarboxylic acidsdialkyl ethershydrocarbon derivativesisocoumaransmonocarboxylic acids and derivativesnitrilesorganic oxidesorganofluoridesorganonitrogen compoundsorganopnictogen compoundsoxacyclic compoundstrifluoromethylbenzenes |
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| Substituents | monocyclic benzene moietycarbonyl groupethernitrilecarboxylic acid3-phenylpropanoic-acidcarboxylic acid derivativeorganohalogen compounddialkyl etherorganic oxideisocoumaranaromatic heteropolycyclic compoundorganonitrogen compoundorganopnictogen compoundalkyl halidecarbonitriletrifluoromethylbenzeneorganoheterocyclic compoundalkyl fluorideorganofluorideoxacyclemonocarboxylic acid or derivativesorganic oxygen compoundhydrocarbon derivativebenzenoidorganic nitrogen compoundorganooxygen compound |
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