DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:47:26 UTC
Update Date	2025-03-21 18:01:21 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00032394
Frequency	112.7
Structure
Chemical Formula	C₁₆H₂₃N₅O₄
Molecular Mass	349.175
SMILES	NC(CCCCn1cccc2nc(NCCCC(=O)O)nc1-2)C(=O)O
InChI Key	NCIXEUISSZOXOP-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	gamma amino acids and derivatives
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	2-halopyridines alpha amino acids amino acids amino fatty acids azacyclic compounds carbonyl compounds carboxylic acids dicarboxylic acids and derivatives heteroaromatic compounds heterocyclic fatty acids hydrocarbon derivatives hydroxypyridines imidazoles imidazopyridines medium-chain fatty acids monoalkylamines organic oxides organopnictogen compounds polyhalopyridines secondary alkylarylamines
Substituents	fatty acyl carbonyl group carboxylic acid amino acid heterocyclic fatty acid gamma amino acid or derivatives polyhalopyridine fatty acid alpha-amino acid or derivatives imidazopyridine 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 amino fatty acid secondary aliphatic/aromatic amine pyridine organic oxygen compound dicarboxylic acid or derivatives hydrocarbon derivative primary aliphatic amine organic nitrogen compound organooxygen compound amine

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