DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:25:33 UTC
Update Date	2025-03-21 18:39:00 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00123591
Frequency	20.9
Structure
Chemical Formula	C₁₂H₁₄N₂O₄
Molecular Mass	250.0954
SMILES	O=C(O)C1CNC(Cc2ccc(O)cc2)C(O)=N1
InChI Key	JCPNTYKYZAEKNV-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic acids and derivatives
Class	carboxylic acids and derivatives
Subclass	amino acids, peptides, and analogues
Direct Parent	cyclic peptides
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids alpha amino acids amino acids azacyclic compounds benzene and substituted derivatives carbonyl compounds carboxylic acids cyclic carboximidic acids dialkylamines hydrocarbon derivatives monocarboxylic acids and derivatives organic oxides organopnictogen compounds propargyl-type 1,3-dipolar organic compounds
Substituents	monocyclic benzene moiety carbonyl group carboxylic acid aromatic heteromonocyclic compound amino acid or derivatives amino acid 1-hydroxy-2-unsubstituted benzenoid alpha-amino acid or derivatives propargyl-type 1,3-dipolar organic compound organic oxide organonitrogen compound alpha-amino acid organopnictogen compound organoheterocyclic compound secondary aliphatic amine azacycle organic 1,3-dipolar compound secondary amine monocarboxylic acid or derivatives organic oxygen compound cyclic alpha peptide phenol hydrocarbon derivative benzenoid organic nitrogen compound cyclic carboximidic acid organooxygen compound amine

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