DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:42:26 UTC
Update Date	2025-03-25 00:47:21 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02161158
Frequency	0.5
Structure
Chemical Formula	C₁₆H₂₁N₃O₇S
Molecular Mass	399.11
SMILES	NC(Cc1ccc(O)cc1)C(=O)NC(CS)C(=O)NC(CC(=O)O)C(=O)O
InChI Key	XKDOQXAXKFQWQJ-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic polymers
Class	polypeptides
Subclass	polypeptides
Direct Parent	polypeptides
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids alkylthiols alpha amino acid amides alpha amino acids amphetamines and derivatives aspartic acid and derivatives benzene and substituted derivatives carbonyl compounds carboxylic acids cysteine and derivatives dicarboxylic acids and derivatives fatty amides hydrocarbon derivatives monoalkylamines n-acyl-alpha amino acids organic oxides organonitrogen compounds organopnictogen compounds organosulfur compounds peptides phenylalanine and derivatives secondary carboxylic acid amides tyrosine and derivatives
Substituents	fatty acyl monocyclic benzene moiety carbonyl group carboxylic acid fatty amide 1-hydroxy-2-unsubstituted benzenoid alpha-amino acid or derivatives organosulfur compound carboxylic acid derivative alpha peptide organic oxide organonitrogen compound alpha-amino acid organopnictogen compound amphetamine or derivatives n-acyl-alpha amino acid or derivatives polypeptide tyrosine or derivatives alpha-amino acid amide n-acyl-alpha-amino acid carboxamide group n-substituted-alpha-amino acid aromatic homomonocyclic compound secondary carboxylic acid amide phenylalanine or derivatives organic oxygen compound cysteine or derivatives aspartic acid or derivatives dicarboxylic acid or derivatives phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound alkylthiol organooxygen compound

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