DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:38:50 UTC
Update Date	2025-03-21 17:58:12 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00012798
Frequency	362.8
Structure
Chemical Formula	C₁₁H₁₂N₂O₆
Molecular Mass	268.0695
SMILES	Nc1c(O)cccc1C(=O)NC(CC(=O)O)C(=O)O
InChI Key	CRPYEZPCIKGCMV-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	aspartic acid 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 dicarboxylic acids and derivatives hippuric acids and derivatives hydrocarbon derivatives n-acyl-alpha amino acids organic oxides organopnictogen compounds primary amines secondary carboxylic acid amides vinylogous amides
Substituents	monocyclic benzene moiety carbonyl group carboxylic acid amino acid benzoyl 1-hydroxy-2-unsubstituted benzenoid benzamide 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 benzoic acid or derivatives 1-hydroxy-4-unsubstituted benzenoid carboxamide group aromatic homomonocyclic compound secondary carboxylic acid amide organic oxygen compound aspartic acid or derivatives dicarboxylic acid or derivatives phenol hydrocarbon derivative benzenoid primary amine organic nitrogen compound amine organooxygen compound

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