DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:52:25 UTC
Update Date	2025-03-25 00:50:58 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02183989
Frequency	0.5
Structure
Chemical Formula	C₁₈H₃₁N₃O₅S
Molecular Mass	401.1984
SMILES	NC(CCCCNC(=O)CCCCC1SCC2CC(C(=O)O)NC21)C(=O)O
InChI Key	SAMUSJQRESTKRB-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 dicarboxylic acids and derivatives heterocyclic fatty acids hydrocarbon derivatives medium-chain fatty acids monoalkylamines n-acyl amines organic oxides organopnictogen compounds pyrrolidine carboxylic acids secondary carboxylic acid amides thiolanes
Substituents	thiolane fatty acyl carbonyl group carboxylic acid amino acid heterocyclic fatty acid fatty amide fatty acid aliphatic heteropolycyclic compound organic oxide pyrrolidine carboxylic acid organonitrogen compound alpha-amino acid organopnictogen compound medium-chain fatty acid pyrrolidine organoheterocyclic compound secondary aliphatic amine azacycle dialkylthioether secondary amine carboxamide group n-acyl-amine secondary carboxylic acid amide pyrrolidine carboxylic acid or derivatives organic oxygen compound thioether dicarboxylic acid or derivatives hydrocarbon derivative primary aliphatic amine organic nitrogen compound organooxygen compound amine

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