DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:42:39 UTC
Update Date	2025-03-25 00:47:25 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02161628
Frequency	0.5
Structure
Chemical Formula	C₁₃H₁₈N₂O₆
Molecular Mass	298.1165
SMILES	NCCC(NC(Cc1ccc(O)c(O)c1)C(=O)O)C(=O)O
InChI Key	NRMREWUDFXVUCO-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	tyrosine and derivatives
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids alpha amino acids amino acids amphetamines and derivatives benzene and substituted derivatives carbonyl compounds carboxylic acids dialkylamines dicarboxylic acids and derivatives hydrocarbon derivatives monoalkylamines organic oxides organopnictogen compounds phenylalanine and derivatives 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 tyrosine or derivatives 1-hydroxy-4-unsubstituted benzenoid secondary amine aromatic homomonocyclic compound phenylalanine or derivatives organic oxygen compound dicarboxylic acid or derivatives phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound organooxygen compound amine

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