DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:58:02 UTC
Update Date	2025-03-21 18:05:32 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00057486
Frequency	55.2
Structure
Chemical Formula	C₁₉H₂₂N₂O₅
Molecular Mass	358.1529
SMILES	COc1ccc2nccc(C(O)C3CC4CCN3CC4(O)C(=O)O)c2c1
InChI Key	KQVJYJHCSFGEHZ-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	alkaloids and derivatives
Class	cinchona alkaloids
Subclass	cinchona alkaloids
Direct Parent	cinchona alkaloids
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1,2-aminoalcohols 2-halopyridines 4-quinolinemethanols alkyl aryl ethers alpha hydroxy acids and derivatives amino acids anisoles aromatic alcohols azacyclic compounds carbonyl compounds carboxylic acids heteroaromatic compounds hydrocarbon derivatives hydroxypyridines methylpyridines monocarboxylic acids and derivatives organic oxides organopnictogen compounds piperidinecarboxylic acids piperidines polyhalopyridines quinuclidines secondary alcohols tertiary alcohols trialkylamines
Substituents	aromatic alcohol phenol ether carbonyl group ether carboxylic acid amino acid or derivatives amino acid polyhalopyridine quinuclidine alpha-hydroxy acid alkyl aryl ether carboxylic acid derivative organic oxide aromatic heteropolycyclic compound cinchonan-skeleton organonitrogen compound quinoline organopnictogen compound piperidinecarboxylic acid 2-halopyridine piperidine tertiary amine organoheterocyclic compound alcohol azacycle 1,2-aminoalcohol heteroaromatic compound tertiary aliphatic amine hydroxypyridine methylpyridine 4-quinolinemethanol hydroxy acid tertiary alcohol monocarboxylic acid or derivatives pyridine organic oxygen compound anisole secondary alcohol hydrocarbon derivative benzenoid organic nitrogen compound amine organooxygen compound

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