DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:28:25 UTC
Update Date	2025-03-21 18:40:32 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00130440
Frequency	19.4
Structure
Chemical Formula	C₁₄H₂₀N₂O₄S
Molecular Mass	312.1144
SMILES	CSCCC(NC(=O)C(N)Cc1cccc(O)c1)C(=O)O
InChI Key	AAENACXAAPTRDH-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 homomonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids alpha amino acid amides alpha amino acids amphetamines and derivatives benzene and substituted derivatives carbonyl compounds carboxylic acids dialkylthioethers fatty amides hydrocarbon derivatives hydroxy fatty acids methionine and derivatives monoalkylamines monocarboxylic acids and derivatives n-acyl-alpha amino acids organic oxides organonitrogen compounds organopnictogen compounds phenylalanine and derivatives secondary carboxylic acid amides sulfenyl compounds thia fatty acids
Substituents	fatty acyl monocyclic benzene moiety carbonyl group carboxylic acid fatty amide 1-hydroxy-2-unsubstituted benzenoid alpha-amino acid or derivatives organosulfur compound organic oxide organonitrogen compound alpha-amino acid organopnictogen compound hydroxy fatty acid amphetamine or derivatives n-acyl-alpha amino acid or derivatives sulfenyl compound alpha-amino acid amide n-acyl-alpha-amino acid dialkylthioether 1-hydroxy-4-unsubstituted benzenoid carboxamide group aromatic homomonocyclic compound alpha-dipeptide secondary carboxylic acid amide monocarboxylic acid or derivatives thia fatty acid phenylalanine or derivatives organic oxygen compound thioether methionine or derivatives phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound organooxygen compound

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