DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:31:42 UTC
Update Date	2025-03-25 01:05:24 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02273811
Frequency	0.5
Structure
Chemical Formula	C₂₂H₂₀N₂O₈S
Molecular Mass	472.094
SMILES	O=C(O)CCC(NC(=O)c1ccc(Nc2ccc(S(=O)(=O)O)c3ccccc23)cc1)C(=O)O
InChI Key	FYSVHNQVXUAVOV-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	glutamic acid and derivatives
Geometric Descriptor	aromatic homopolycyclic compounds
Alternative Parents	1-naphthalene sulfonates 1-naphthalene sulfonic acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds alpha amino acids amino acids arylsulfonic acids and derivatives benzoyl derivatives carbonyl compounds carboxylic acids dicarboxylic acids and derivatives hippuric acids and derivatives hydrocarbon derivatives n-acyl-alpha amino acids organic oxides organopnictogen compounds organosulfonic acids secondary amines secondary carboxylic acid amides sulfonyls
Substituents	organosulfonic acid or derivatives monocyclic benzene moiety carbonyl group carboxylic acid amino acid organosulfonic acid benzoyl organosulfur compound benzamide 1-naphthalene sulfonic acid or derivatives 1-naphthalene sulfonate organic oxide organonitrogen compound alpha-amino acid organopnictogen compound n-acyl-alpha amino acid or derivatives naphthalene sulfonic acid or derivatives 1-sulfo,2-unsubstituted aromatic compound n-acyl-alpha-amino acid hippuric acid or derivatives benzoic acid or derivatives aromatic homopolycyclic compound glutamic acid or derivatives secondary amine carboxamide group secondary carboxylic acid amide sulfonyl naphthalene organic oxygen compound arylsulfonic acid or derivatives organic sulfonic acid or derivatives naphthalene sulfonate dicarboxylic acid or derivatives hydrocarbon derivative benzenoid organic nitrogen compound organooxygen compound amine

Showing information for DMID02273811