DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:06:54 UTC
Update Date	2025-03-25 00:56:16 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02217292
Frequency	0.5
Structure
Chemical Formula	C₁₁H₁₅N₃O₄
Molecular Mass	253.1063
SMILES	NCCC(NC(=O)c1cccc(O)c1N)C(=O)O
InChI Key	CDUBGPXKXCVJBE-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	benzenoids
Class	benzene and substituted derivatives
Subclass	benzoic acids and derivatives
Direct Parent	hippuric acids and derivatives
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids alpha amino acids amino acids benzoyl derivatives carbonyl compounds carboxylic acids hydrocarbon derivatives monoalkylamines monocarboxylic acids and derivatives n-acyl-alpha amino acids organic oxides organopnictogen compounds secondary carboxylic acid amides vinylogous amides
Substituents	carbonyl group carboxylic acid amino acid or derivatives amino acid benzoyl 1-hydroxy-2-unsubstituted benzenoid alpha-amino acid or derivatives carboxylic acid derivative organic oxide organonitrogen compound alpha-amino acid organopnictogen compound n-acyl-alpha amino acid or derivatives vinylogous amide n-acyl-alpha-amino acid hippuric acid or derivatives 1-hydroxy-4-unsubstituted benzenoid carboxamide group aromatic homomonocyclic compound secondary carboxylic acid amide monocarboxylic acid or derivatives organic oxygen compound phenol hydrocarbon derivative primary aliphatic amine primary amine organic nitrogen compound amine organooxygen compound

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