| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:57:25 UTC |
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| Update Date | 2025-03-21 18:05:17 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00056031 |
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| Frequency | 57.0 |
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| Structure | |
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| Chemical Formula | C18H17ClN2O |
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| Molecular Mass | 312.1029 |
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| SMILES | CN(C)CC1(c2ccc(Cl)cc2)OCc2cc(C#N)ccc21 |
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| InChI Key | VSMRFJJSPPVMBW-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | organoheterocyclic compounds |
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| Class | isocoumarans |
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| Subclass | isocoumarans |
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| Direct Parent | isocoumarans |
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| Geometric Descriptor | aromatic heteropolycyclic compounds |
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| Alternative Parents | aryl chlorideschlorobenzenesdialkyl ethershydrocarbon derivativesnitrilesorganochloridesorganopnictogen compoundsoxacyclic compoundstrialkylamines |
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| Substituents | monocyclic benzene moietyethernitrileorganochlorideorganohalogen compounddialkyl etherisocoumaranaromatic heteropolycyclic compoundorganonitrogen compoundorganopnictogen compoundcarbonitriletertiary aminearyl chloridechlorobenzenetertiary aliphatic aminearyl halideoxacycleorganic oxygen compoundhydrocarbon derivativebenzenoidorganic nitrogen compoundhalobenzeneamineorganooxygen compound |
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