DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:35:20 UTC
Update Date	2025-03-21 17:56:56 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00004625
Frequency	1208.3
Structure
Chemical Formula	C₁₅H₂₀N₂O₇
Molecular Mass	340.1271
SMILES	COc1cc(CC(NC(=O)CCC(N)C(=O)O)C(=O)O)ccc1O
InChI Key	SJWGFYNFLDZIOX-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 acids anisoles carbonyl compounds carboxylic acids dicarboxylic acids and derivatives glutamine and derivatives hydrocarbon derivatives methoxybenzenes methoxylated amphetamines methoxyphenols monoalkylamines n-acyl amines 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	fatty acyl phenol ether monocyclic benzene moiety carbonyl group ether carboxylic acid glutamine or derivatives 3-phenylpropanoic-acid fatty amide 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 n-acyl-alpha-amino acid methoxylated amphetamine carboxamide group methoxybenzene n-acyl-amine aromatic homomonocyclic compound alpha-dipeptide secondary carboxylic acid amide phenylalanine or derivatives organic oxygen compound anisole dicarboxylic acid or derivatives phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound phenoxy compound organooxygen compound

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