DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:15:15 UTC
Update Date	2025-03-21 18:34:00 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00098654
Frequency	27.9
Structure
Chemical Formula	C₁₈H₂₄N₄O₇S
Molecular Mass	440.1366
SMILES	CNC(=C[N+](=O)[O-])NCCSCc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChI Key	HESYAFIHSCRMOK-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 homomonocyclic compounds
Alternative Parents	alpha amino acids amino acids benzoyl derivatives c-nitro compounds carbonyl compounds carboxylic acids dialkylamines dialkylthioethers dicarboxylic acids and derivatives hippuric acids and derivatives hydrocarbon derivatives n-acyl-alpha amino acids organic oxides organic oxoanionic compounds organic oxoazanium compounds organopnictogen compounds propargyl-type 1,3-dipolar organic compounds secondary carboxylic acid amides sulfenyl compounds
Substituents	monocyclic benzene moiety carbonyl group carboxylic acid amino acid allyl-type 1,3-dipolar organic compound benzoyl organosulfur compound benzamide organic nitro compound propargyl-type 1,3-dipolar organic compound organic oxide c-nitro compound organonitrogen compound alpha-amino acid organopnictogen compound organic oxoazanium n-acyl-alpha amino acid or derivatives secondary aliphatic amine sulfenyl compound n-acyl-alpha-amino acid dialkylthioether hippuric acid or derivatives benzoic acid or derivatives organic 1,3-dipolar compound glutamic acid or derivatives secondary amine carboxamide group aromatic homomonocyclic compound secondary carboxylic acid amide organic oxygen compound thioether dicarboxylic acid or derivatives hydrocarbon derivative benzenoid organic nitrogen compound organooxygen compound amine organic hyponitrite

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