DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:15:09 UTC
Update Date	2025-03-25 00:59:14 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02235944
Frequency	0.5
Structure
Chemical Formula	C₁₆H₁₇NO₈S
Molecular Mass	383.0675
SMILES	COc1cc(Oc2ccc(CC(N)C(=O)O)cc2)ccc1OS(=O)(=O)O
InChI Key	RJHGXLUZLWNVLQ-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	phenylalanine and derivatives
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	alkyl aryl ethers alpha amino acids amphetamines and derivatives anisoles carbonyl compounds carboxylic acids diarylethers diphenylethers hydrocarbon derivatives methoxybenzenes monoalkylamines monocarboxylic acids and derivatives organic oxides organonitrogen compounds organopnictogen compounds phenoxy compounds phenylpropanoic acids phenylsulfates sulfuric acid monoesters
Substituents	diaryl ether phenol ether monocyclic benzene moiety sulfuric acid monoester carbonyl group ether carboxylic acid 3-phenylpropanoic-acid alkyl aryl ether phenylsulfate organic oxide organonitrogen compound alpha-amino acid organopnictogen compound arylsulfate amphetamine or derivatives organic sulfuric acid or derivatives methoxybenzene aromatic homomonocyclic compound 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 diphenylether organooxygen compound

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