DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:50:37 UTC
Update Date	2025-03-25 00:50:16 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02179913
Frequency	0.5
Structure
Chemical Formula	C₁₂H₁₆N₂O₈S
Molecular Mass	348.0627
SMILES	COc1cc(CC(NC(=O)CN)C(=O)O)ccc1OS(=O)(=O)O
InChI Key	LIDSGWAJIOHOJU-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	alkyl aryl ethers alpha amino acid amides alpha amino acids anisoles carbonyl compounds carboxylic acids hydrocarbon derivatives methoxybenzenes methoxylated amphetamines monoalkylamines monocarboxylic acids and derivatives n-acyl-alpha amino acids organic oxides organonitrogen compounds organopnictogen compounds phenoxy compounds phenylalanine and derivatives phenylpropanoic acids phenylsulfates secondary carboxylic acid amides sulfuric acid monoesters
Substituents	phenol ether monocyclic benzene moiety sulfuric acid monoester carbonyl group ether carboxylic acid 3-phenylpropanoic-acid alpha-amino acid or derivatives alkyl aryl ether phenylsulfate organic oxide organonitrogen compound alpha-amino acid organopnictogen compound arylsulfate amphetamine or derivatives n-acyl-alpha amino acid or derivatives organic sulfuric acid 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 sulfate-ester hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound phenoxy compound sulfuric acid ester organooxygen compound

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