DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:50:11 UTC
Update Date	2025-03-25 00:50:08 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02178949
Frequency	0.5
Structure
Chemical Formula	C₁₄H₁₈N₂O₇
Molecular Mass	326.1114
SMILES	COc1ccc(CC(N)C(=O)NC(CC(=O)O)C(=O)O)cc1O
InChI Key	ZOZBTXARWLNZPT-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 1-hydroxy-4-unsubstituted benzenoids alkyl aryl ethers alpha amino acid amides alpha amino acids anisoles aspartic acid and derivatives carbonyl compounds carboxylic acids dicarboxylic acids and derivatives fatty amides hydrocarbon derivatives methoxybenzenes methoxylated amphetamines methoxyphenols monoalkylamines n-acyl-alpha amino acids organic oxides organonitrogen compounds organopnictogen compounds phenoxy compounds phenylalanine and derivatives secondary carboxylic acid amides
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 organic oxide organonitrogen compound alpha-amino acid organopnictogen compound amphetamine or derivatives n-acyl-alpha amino acid or derivatives alpha-amino acid amide n-acyl-alpha-amino acid methoxylated amphetamine 1-hydroxy-4-unsubstituted benzenoid carboxamide group methoxybenzene aromatic homomonocyclic compound alpha-dipeptide secondary carboxylic acid amide phenylalanine or derivatives organic oxygen compound anisole aspartic acid or derivatives dicarboxylic acid or derivatives phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound phenoxy compound organooxygen compound

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