DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:48:05 UTC
Update Date	2025-03-21 18:01:38 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00033936
Frequency	106.4
Structure
Chemical Formula	C₁₀H₁₃NO₇S
Molecular Mass	291.0413
SMILES	NC(Cc1ccc(OCOS(=O)(=O)O)cc1)C(=O)O
InChI Key	HKKTZKDYEFFZFA-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 sulfates alpha amino acids amphetamines and derivatives carbonyl compounds carboxylic acids hydrocarbon derivatives monoalkylamines monocarboxylic acids and derivatives organic oxides organonitrogen compounds organopnictogen compounds phenol ethers phenoxy compounds phenylpropanoic acids sulfuric acid monoesters
Substituents	phenol ether monocyclic benzene moiety sulfuric acid monoester carbonyl group carboxylic acid 3-phenylpropanoic-acid organic oxide alkyl sulfate organonitrogen compound alpha-amino acid organopnictogen compound amphetamine or derivatives organic sulfuric acid or derivatives aromatic homomonocyclic compound monocarboxylic acid or derivatives phenylalanine or derivatives organic oxygen compound sulfate-ester hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound phenoxy compound sulfuric acid ester organooxygen compound

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