DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:21:20 UTC
Update Date	2025-03-25 01:01:33 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02250150
Frequency	0.5
Structure
Chemical Formula	C₂₂H₃₅N₅O₆S
Molecular Mass	497.2308
SMILES	CSCCC(NC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(=O)O
InChI Key	XUKNPGIFJIWATQ-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 alpha amino acid amides alpha amino acids amphetamines and derivatives benzene and substituted derivatives carbocyclic fatty acids carbonyl compounds carboxylic acids dialkylthioethers hydrocarbon derivatives hydroxy fatty acids medium-chain fatty acids medium-chain hydroxy acids and derivatives methionine and derivatives monoalkylamines monocarboxylic acids and derivatives n-acyl amines n-acyl-alpha amino acids organic oxides organonitrogen compounds organopnictogen compounds peptides phenylalanine and derivatives secondary carboxylic acid amides sulfenyl compounds tyrosine and derivatives
Substituents	fatty acyl carbocyclic fatty acid monocyclic benzene moiety carbonyl group carboxylic acid fatty amide 1-hydroxy-2-unsubstituted benzenoid fatty acid alpha-amino acid or derivatives organosulfur compound carboxylic acid derivative medium-chain hydroxy acid alpha peptide organic oxide organonitrogen compound alpha-amino acid organopnictogen compound medium-chain fatty acid hydroxy fatty acid amphetamine or derivatives n-acyl-alpha amino acid or derivatives polypeptide tyrosine or derivatives sulfenyl compound alpha-amino acid amide n-acyl-alpha-amino acid dialkylthioether carboxamide group n-acyl-amine n-substituted-alpha-amino acid aromatic homomonocyclic compound secondary carboxylic acid amide monocarboxylic acid or derivatives 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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