DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:18:50 UTC
Update Date	2025-03-21 18:35:50 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00107524
Frequency	36.4
Structure
Chemical Formula	C₁₃H₁₈N₂O₆
Molecular Mass	298.1165
SMILES	COc1cc(CC(N)C(=O)NC(CO)C(=O)O)ccc1O
InChI Key	ZJZTYOQXUHODSK-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	dipeptides
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids alkyl aryl ethers alpha amino acid amides alpha amino acids anisoles beta hydroxy acids and derivatives carbonyl compounds carboxylic acids fatty amides hydrocarbon derivatives methoxybenzenes methoxylated amphetamines methoxyphenols monoalkylamines monocarboxylic acids and derivatives n-acyl-alpha amino acids organic oxides organonitrogen compounds organopnictogen compounds phenoxy compounds phenylalanine and derivatives primary alcohols secondary carboxylic acid amides serine and derivatives tyrosine and derivatives
Substituents	fatty acyl phenol ether monocyclic benzene moiety carbonyl group ether carboxylic acid fatty amide 1-hydroxy-2-unsubstituted benzenoid methoxyphenol alpha-amino acid or derivatives alkyl aryl ether beta-hydroxy acid organic oxide organonitrogen compound alpha-amino acid organopnictogen compound primary alcohol amphetamine or derivatives n-acyl-alpha amino acid or derivatives alcohol tyrosine or derivatives alpha-amino acid amide n-acyl-alpha-amino acid methoxylated amphetamine hydroxy acid carboxamide group methoxybenzene aromatic homomonocyclic compound alpha-dipeptide secondary carboxylic acid amide monocarboxylic acid or derivatives phenylalanine or derivatives organic oxygen compound anisole phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound phenoxy compound serine or derivatives organooxygen compound

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