DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:45:02 UTC
Update Date	2025-03-25 00:48:16 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02167154
Frequency	0.5
Structure
Chemical Formula	C₁₁H₁₆N₂O₅S
Molecular Mass	288.078
SMILES	CC(C(=O)O)N(CCO)S(=O)(=O)c1ccc(N)cc1
InChI Key	QZWRDAPOGHKWRC-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	alanine and derivatives
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	alcohols and polyols alkanolamines alpha amino acids amino acids aminosulfonyl compounds benzenesulfonamides benzenesulfonyl compounds carbonyl compounds carboxylic acids hydrocarbon derivatives monocarboxylic acids and derivatives organic oxides organopnictogen compounds organosulfonamides primary amines
Substituents	organosulfonic acid or derivatives monocyclic benzene moiety carbonyl group carboxylic acid amino acid organosulfur compound organosulfonic acid amide organic oxide organonitrogen compound alpha-amino acid organopnictogen compound alkanolamine benzenesulfonyl group alcohol benzenesulfonamide aminosulfonyl compound aromatic homomonocyclic compound monocarboxylic acid or derivatives sulfonyl organic oxygen compound organic sulfonic acid or derivatives alanine or derivatives hydrocarbon derivative benzenoid primary amine organic nitrogen compound amine organooxygen compound

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