DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 08:49:50 UTC
Update Date	2025-03-25 00:26:04 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01322837
Frequency	1.0
Structure
Chemical Formula	C₄₀H₆₀N₄O₁₃S₂
Molecular Mass	868.3598
SMILES	CCCCCC=CCC=CC=CC=CC=CC=CC(CSC(C(=O)O)C(O)CCCC(=O)O)C(NCC(=O)O)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O
InChI Key	OYDQWDKXPVTDAQ-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	oligopeptides
Geometric Descriptor	aliphatic acyclic compounds
Alternative Parents	acyl glycines alpha amino acid amides alpha amino acids amino acids beta hydroxy acids and derivatives carbonyl compounds carboxylic acids cysteine and derivatives dialkylamines dialkylthioethers glutamine and derivatives hydrocarbon derivatives hydroxy fatty acids monoalkylamines n-acyl amines organic oxides organopnictogen compounds pentacarboxylic acids and derivatives secondary alcohols secondary carboxylic acid amides sulfenyl compounds thia fatty acids thiohemiaminal derivatives
Substituents	fatty acyl aliphatic acyclic compound carbonyl group carboxylic acid glutamine or derivatives amino acid or derivatives amino acid fatty amide alpha-amino acid or derivatives organosulfur compound beta-hydroxy acid organic oxide organonitrogen compound alpha-amino acid hemithioaminal organopnictogen compound hydroxy fatty acid n-acyl-alpha amino acid or derivatives alcohol secondary aliphatic amine sulfenyl compound alpha-amino acid amide n-acyl-alpha-amino acid dialkylthioether hydroxy acid secondary amine carboxamide group pentacarboxylic acid or derivatives n-acyl-amine n-acylglycine n-substituted-alpha-amino acid secondary carboxylic acid amide thia fatty acid organic oxygen compound thioether cysteine or derivatives secondary alcohol hydrocarbon derivative primary aliphatic amine alpha-oligopeptide organic nitrogen compound organooxygen compound amine

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