DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:17:19 UTC
Update Date	2025-03-21 18:35:04 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00103763
Frequency	26.2
Structure
Chemical Formula	C₂₂H₃₂N₂O₆S
Molecular Mass	452.1981
SMILES	CCCCCC=CCC=CC=CC=CC(=O)SCC(NCC(=O)O)C(=O)NCC(=O)O
InChI Key	AAOFHDKNOWCDNU-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 amino acids carbonyl compounds carbothioic s-esters carboxylic acids cysteine and derivatives dialkylamines dicarboxylic acids and derivatives dipeptides fatty acyl thioesters hydrocarbon derivatives organic oxides organopnictogen compounds secondary carboxylic acid amides sulfenyl compounds thioesters thiolactones
Substituents	aliphatic acyclic compound carbonyl group carboxylic acid amino acid organosulfur compound alpha peptide carbothioic s-ester organic oxide organonitrogen compound alpha-amino acid organopnictogen compound fatty acyl thioester thiolactone secondary aliphatic amine thiocarboxylic acid or derivatives sulfenyl compound alpha-amino acid amide thiocarboxylic acid ester secondary amine carboxamide group n-acylglycine alpha-dipeptide secondary carboxylic acid amide organic oxygen compound cysteine or derivatives dicarboxylic acid or derivatives hydrocarbon derivative organic nitrogen compound organooxygen compound amine

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