DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:02:17 UTC
Update Date	2025-03-25 00:54:27 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02206431
Frequency	0.5
Structure
Chemical Formula	C₁₆H₂₅N₅O₅S
Molecular Mass	399.1576
SMILES	NC(CCCCn1cccc2nc(NCCCCS(=O)(=O)O)nc1-2)C(=O)O
InChI Key	QVQDQSUBDVERLN-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	aromatic heteropolycyclic compounds
Alternative Parents	2-halopyridines amino acids azacyclic compounds carbonyl compounds carboxylic acids heteroaromatic compounds heterocyclic fatty acids hydrocarbon derivatives hydroxypyridines imidazoles imidazopyridines medium-chain fatty acids monoalkylamines monocarboxylic acids and derivatives organic oxides organopnictogen compounds organosulfonic acids polyhalopyridines secondary alkylarylamines sulfonyls
Substituents	fatty acyl organosulfonic acid or derivatives carbonyl group carboxylic acid amino acid heterocyclic fatty acid polyhalopyridine organosulfonic acid fatty acid imidazopyridine organosulfur compound organic oxide aromatic heteropolycyclic compound imidazole organonitrogen compound alpha-amino acid organopnictogen compound medium-chain fatty acid 2-halopyridine organoheterocyclic compound azole azacycle heteroaromatic compound hydroxypyridine secondary amine secondary aliphatic/aromatic amine monocarboxylic acid or derivatives sulfonyl pyridine organic oxygen compound organic sulfonic acid or derivatives hydrocarbon derivative primary aliphatic amine organic nitrogen compound organooxygen compound amine

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