DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:38:29 UTC
Update Date	2025-03-25 00:45:56 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02152247
Frequency	0.5
Structure
Chemical Formula	C₂₁H₂₄N₂O₈S
Molecular Mass	464.1253
SMILES	NC(CSC1C(C(=O)O)=CC(=CC=NC(Cc2ccc(O)cc2)C(=O)O)CC1O)C(=O)O
InChI Key	NSYQSHDWESCADU-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	tyrosine and derivatives
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids aldimines alpha amino acids amphetamines and derivatives benzene and substituted derivatives carbonyl compounds carboxylic acids cysteine and derivatives dialkylthioethers hydrocarbon derivatives monoalkylamines organic oxides organopnictogen compounds phenylalanine and derivatives phenylpropanoic acids propargyl-type 1,3-dipolar organic compounds secondary alcohols sulfenyl compounds tricarboxylic acids and derivatives
Substituents	monocyclic benzene moiety carbonyl group carboxylic acid 3-phenylpropanoic-acid imine 1-hydroxy-2-unsubstituted benzenoid tricarboxylic acid or derivatives organosulfur compound propargyl-type 1,3-dipolar organic compound aldimine organic oxide organonitrogen compound alpha-amino acid organopnictogen compound amphetamine or derivatives alcohol tyrosine or derivatives sulfenyl compound dialkylthioether organic 1,3-dipolar compound aromatic homomonocyclic compound phenylalanine or derivatives organic oxygen compound thioether cysteine or derivatives secondary alcohol phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound organooxygen compound

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