DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:48:01 UTC
Update Date	2025-03-25 00:49:24 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02173936
Frequency	0.5
Structure
Chemical Formula	C₃₀H₄₈N₂O₈S
Molecular Mass	596.3131
SMILES	CCCCCC=CCC=CC=CC=CC(SCC(NC(=O)CCC(C)O)C(=O)NCC(=O)O)C(O)CCCC(=O)O
InChI Key	KKUIBWXSRRNILK-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	acyl glycines
Geometric Descriptor	aliphatic acyclic compounds
Alternative Parents	alpha amino acid amides alpha amino acids carbonyl compounds carboxylic acids cysteine and derivatives dialkylthioethers dicarboxylic acids and derivatives dipeptides hydrocarbon derivatives hydroxy fatty acids long-chain fatty acids n-acyl amines organic oxides organonitrogen compounds organopnictogen compounds secondary alcohols secondary carboxylic acid amides sulfenyl compounds thia fatty acids
Substituents	fatty acyl aliphatic acyclic compound carbonyl group long-chain fatty acid carboxylic acid fatty amide organosulfur compound alpha peptide organic oxide organonitrogen compound alpha-amino acid organopnictogen compound hydroxy fatty acid alcohol sulfenyl compound alpha-amino acid amide dialkylthioether carboxamide group n-acyl-amine n-acylglycine alpha-dipeptide secondary carboxylic acid amide thia fatty acid organic oxygen compound thioether cysteine or derivatives secondary alcohol dicarboxylic acid or derivatives hydrocarbon derivative organic nitrogen compound organooxygen compound

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