DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:26:43 UTC
Update Date	2025-03-21 18:39:34 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00126369
Frequency	20.3
Structure
Chemical Formula	C₁₀H₁₁NO₇S
Molecular Mass	289.0256
SMILES	NC(Cc1ccc(C(=O)OS(=O)(=O)O)cc1)C(=O)O
InChI Key	LHCRGDJRZXSSAZ-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	alpha amino acids amphetamines and derivatives benzoic acids and derivatives benzoyl derivatives carbonyl compounds carboxylic acids dicarboxylic acids and derivatives hydrocarbon derivatives monoalkylamines organic oxides organonitrogen compounds organopnictogen compounds phenylpropanoic acids sulfuric acid monoesters
Substituents	monocyclic benzene moiety sulfuric acid monoester carbonyl group carboxylic acid 3-phenylpropanoic-acid benzoyl organic oxide organonitrogen compound alpha-amino acid organopnictogen compound amphetamine or derivatives organic sulfuric acid or derivatives benzoic acid or derivatives aromatic homomonocyclic compound phenylalanine or derivatives organic oxygen compound dicarboxylic acid or derivatives hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound sulfuric acid ester organooxygen compound

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