| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:05:34 UTC |
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| Update Date | 2025-03-25 00:55:48 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02214252 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C13H14N2O3 |
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| Molecular Mass | 246.1004 |
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| SMILES | CN(C)CC1(C(=O)O)OCc2cc(C#N)ccc21 |
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| InChI Key | ZZOWYIIBOGBQRQ-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 | amino acidsbenzenoidscarbonyl compoundscarboxylic acidsdialkyl ethershydrocarbon derivativesmonocarboxylic acids and derivativesnitrilesorganic oxidesorganopnictogen compoundsoxacyclic compoundstrialkylamines |
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| Substituents | carbonyl groupethernitrilecarboxylic acidamino acid or derivativesamino acidcarboxylic acid derivativedialkyl etherorganic oxideisocoumaranaromatic heteropolycyclic compoundorganonitrogen compoundorganopnictogen compoundcarbonitriletertiary aminetertiary aliphatic amineoxacyclemonocarboxylic acid or derivativesorganic oxygen compoundhydrocarbon derivativebenzenoidorganic nitrogen compoundamineorganooxygen compound |
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