DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:22:18 UTC
Update Date	2025-03-21 18:37:28 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00115916
Frequency	22.7
Structure
Chemical Formula	C₁₃H₁₆N₂O₄S
Molecular Mass	296.0831
SMILES	O=C(O)C(Cc1ccc(O)cc1)NC(=O)C1CSCN1
InChI Key	LWEUECPZJWMWFG-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	dipeptides
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids alpha amino acids amino acids amphetamines and derivatives azacyclic compounds benzene and substituted derivatives carbonyl compounds carboxylic acids dialkylamines dialkylthioethers hydrocarbon derivatives monocarboxylic acids and derivatives n-acyl-alpha amino acids organic oxides organopnictogen compounds phenylalanine and derivatives phenylpropanoic acids secondary carboxylic acid amides thiazolidines thiohemiaminal derivatives tyrosine and derivatives
Substituents	monocyclic benzene moiety carbonyl group carboxylic acid aromatic heteromonocyclic compound 3-phenylpropanoic-acid amino acid or derivatives amino acid 1-hydroxy-2-unsubstituted benzenoid alpha-amino acid or derivatives organic oxide organonitrogen compound alpha-amino acid hemithioaminal organopnictogen compound organoheterocyclic compound amphetamine or derivatives n-acyl-alpha amino acid or derivatives secondary aliphatic amine tyrosine or derivatives azacycle n-acyl-alpha-amino acid dialkylthioether secondary amine carboxamide group alpha-dipeptide secondary carboxylic acid amide monocarboxylic acid or derivatives phenylalanine or derivatives organic oxygen compound thioether phenol hydrocarbon derivative benzenoid organic nitrogen compound organooxygen compound amine thiazolidine

Showing information for DMID00115916