DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:50:58 UTC
Update Date	2025-03-25 00:50:24 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02180737
Frequency	0.5
Structure
Chemical Formula	C₁₂H₂₀N₃O₂+
Molecular Mass	238.155
SMILES	C[n+]1ccccc1NCCCCC(N)C(=O)O
InChI Key	GIPZNKOOEHGXJI-UHFFFAOYSA-O
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 heteromonocyclic compounds
Alternative Parents	2-halopyridines amino acids amino fatty acids azacyclic compounds carbonyl compounds carboxylic acids heteroaromatic compounds heterocyclic fatty acids hydrocarbon derivatives hydroxypyridines medium-chain fatty acids monoalkylamines monocarboxylic acids and derivatives n-methylpyridinium compounds organic cations organic oxides organopnictogen compounds secondary alkylarylamines
Substituents	fatty acyl carbonyl group carboxylic acid n-methylpyridinium aromatic heteromonocyclic compound amino acid heterocyclic fatty acid fatty acid organic oxide organonitrogen compound alpha-amino acid organopnictogen compound medium-chain fatty acid 2-halopyridine organic cation organoheterocyclic compound azacycle heteroaromatic compound hydroxypyridine secondary amine amino fatty acid secondary aliphatic/aromatic amine monocarboxylic acid or derivatives pyridine organic oxygen compound hydrocarbon derivative primary aliphatic amine organic nitrogen compound organooxygen compound amine

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