DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:55:29 UTC
Update Date	2025-03-21 18:04:35 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00051611
Frequency	63.3
Structure
Chemical Formula	C₁₂H₁₅NO₅
Molecular Mass	253.095
SMILES	CC(NC(Cc1cccc(O)c1)C(=O)O)C(=O)O
InChI Key	JWBNUOWIPQAUEX-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	phenylalanine and derivatives
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids alanine and derivatives alpha amino acids amino acids amphetamines and derivatives benzene and substituted derivatives carbonyl compounds carboxylic acids dialkylamines dicarboxylic acids and derivatives hydrocarbon derivatives organic oxides organopnictogen compounds phenylpropanoic acids
Substituents	monocyclic benzene moiety carbonyl group carboxylic acid 3-phenylpropanoic-acid amino acid 1-hydroxy-2-unsubstituted benzenoid organic oxide organonitrogen compound alpha-amino acid organopnictogen compound amphetamine or derivatives secondary aliphatic amine 1-hydroxy-4-unsubstituted benzenoid secondary amine aromatic homomonocyclic compound phenylalanine or derivatives organic oxygen compound dicarboxylic acid or derivatives alanine or derivatives phenol hydrocarbon derivative benzenoid organic nitrogen compound organooxygen compound amine

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