DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:37:36 UTC
Update Date	2025-03-21 17:57:45 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00009906
Frequency	481.3
Structure
Chemical Formula	C₁₃H₁₈N₂O₅
Molecular Mass	282.1216
SMILES	COc1cc(CC(NC(=O)C(C)N)C(=O)O)ccc1O
InChI Key	WAFZSMBIYSUQNM-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 alanine and derivatives alkyl aryl ethers alpha amino acid amides alpha amino acids anisoles carbonyl compounds carboxylic acids 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 phenylpropanoic acids secondary carboxylic acid amides tyrosine and derivatives
Substituents	phenol ether monocyclic benzene moiety carbonyl group ether carboxylic acid 3-phenylpropanoic-acid 1-hydroxy-2-unsubstituted benzenoid methoxyphenol alpha-amino acid or derivatives alkyl aryl ether organic oxide organonitrogen compound alpha-amino acid organopnictogen compound amphetamine or derivatives n-acyl-alpha amino acid or derivatives tyrosine or derivatives alpha-amino acid amide n-acyl-alpha-amino acid methoxylated amphetamine carboxamide group methoxybenzene aromatic homomonocyclic compound alpha-dipeptide secondary carboxylic acid amide monocarboxylic acid or derivatives phenylalanine or derivatives organic oxygen compound anisole alanine or derivatives phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound phenoxy compound organooxygen compound

Showing information for DMID00009906