DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:20:50 UTC
Update Date	2025-03-25 01:01:24 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02249016
Frequency	0.5
Structure
Chemical Formula	C₂₀H₂₃N₂O₄+
Molecular Mass	355.1652
SMILES	COc1ccc2c(c[n+](CCCCC(N)C(=O)O)c3ccccc23)c1O
InChI Key	VZYUMULAEKDWTI-UHFFFAOYSA-O
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organoheterocyclic compounds
Class	quinolines and derivatives
Subclass	benzoquinolines
Direct Parent	phenanthridines and derivatives
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1-hydroxy-4-unsubstituted benzenoids 2-halopyridines alkyl aryl ethers alpha amino acids amino fatty acids anisoles azacyclic compounds carbonyl compounds carboxylic acids heteroaromatic compounds heterocyclic fatty acids hydrocarbon derivatives hydroxy fatty acids hydroxypyridines isoquinolines and derivatives medium-chain fatty acids medium-chain hydroxy acids and derivatives methylpyridines monoalkylamines monocarboxylic acids and derivatives organic cations organic oxides organonitrogen compounds organopnictogen compounds polyhalopyridines
Substituents	fatty acyl phenol ether carbonyl group ether carboxylic acid heterocyclic fatty acid polyhalopyridine fatty acid alpha-amino acid or derivatives alkyl aryl ether carboxylic acid derivative medium-chain hydroxy acid organic oxide aromatic heteropolycyclic compound organonitrogen compound alpha-amino acid organopnictogen compound medium-chain fatty acid hydroxy fatty acid 2-halopyridine organic cation azacycle heteroaromatic compound hydroxypyridine methylpyridine 1-hydroxy-4-unsubstituted benzenoid amino fatty acid monocarboxylic acid or derivatives pyridine organic oxygen compound anisole isoquinoline hydrocarbon derivative benzenoid primary aliphatic amine phenanthridine organic nitrogen compound organooxygen compound

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