DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:10:52 UTC
Update Date	2025-03-25 00:57:41 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02226345
Frequency	0.5
Structure
Chemical Formula	C₁₆H₁₈N₆O₃
Molecular Mass	342.144
SMILES	CC(O)C(=O)c1ccc(NCC2=Nc3c([nH]c(N)nc3=O)NC2)cc1
InChI Key	QJRDVYYZLAQZEW-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic oxygen compounds
Class	organooxygen compounds
Subclass	carbonyl compounds
Direct Parent	alkyl-phenylketones
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	acyloins aryl alkyl ketones azacyclic compounds benzoyl derivatives heteroaromatic compounds hydrocarbon derivatives ketimines organic oxides organopnictogen compounds phenylalkylamines phenylpropanes primary amines propargyl-type 1,3-dipolar organic compounds pterins and derivatives pyrimidones secondary alcohols secondary alkylarylamines vinylogous amides
Substituents	ketimine monocyclic benzene moiety aryl alkyl ketone imine benzoyl pyrimidone pteridine pyrimidine propargyl-type 1,3-dipolar organic compound phenylpropane organic oxide aromatic heteropolycyclic compound organonitrogen compound organopnictogen compound organoheterocyclic compound alcohol vinylogous amide pterin azacycle heteroaromatic compound organic 1,3-dipolar compound secondary amine secondary aliphatic/aromatic amine acyloin secondary alcohol phenylalkylamine hydrocarbon derivative benzenoid primary amine organic nitrogen compound amine alkyl-phenylketone

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