DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:59:17 UTC
Update Date	2025-03-25 00:53:26 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02199616
Frequency	0.5
Structure
Chemical Formula	C₁₈H₃₀N₄O₄S
Molecular Mass	398.1988
SMILES	NC(=O)C1=CC2C(CSC2CCCCC(=O)NCCCCC(N)C(=O)O)N1
InChI Key	SFBAHPXCXDOTJN-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	alpha amino acids
Geometric Descriptor	aliphatic heteropolycyclic compounds
Alternative Parents	amino acids azacyclic compounds carbonyl compounds carboxylic acids dialkylamines dialkylthioethers heterocyclic fatty acids hydrocarbon derivatives medium-chain fatty acids monoalkylamines monocarboxylic acids and derivatives n-acyl amines organic oxides organopnictogen compounds primary carboxylic acid amides pyrroline carboxylic acids and derivatives secondary carboxylic acid amides thiolanes
Substituents	thiolane primary carboxylic acid amide fatty acyl carbonyl group carboxylic acid amino acid heterocyclic fatty acid fatty amide aliphatic heteropolycyclic compound organic oxide organonitrogen compound alpha-amino acid organopnictogen compound medium-chain fatty acid organoheterocyclic compound secondary aliphatic amine azacycle dialkylthioether pyrroline carboxylic acid or derivatives secondary amine carboxamide group n-acyl-amine secondary carboxylic acid amide monocarboxylic acid or derivatives organic oxygen compound pyrroline thioether hydrocarbon derivative primary aliphatic amine organic nitrogen compound organooxygen compound amine

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