DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:31:15 UTC
Update Date	2025-03-21 18:41:56 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00136904
Frequency	18.3
Structure
Chemical Formula	C₉H₁₂N₆O₃
Molecular Mass	252.0971
SMILES	Nc1nc(=O)c2c([nH]1)NCC(C(N)CC(=O)O)=N2
InChI Key	LBCOSFHLWVNGDM-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	delta amino acids and derivatives
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	amino acids azacyclic compounds beta amino acids and derivatives carbonyl compounds carboxylic acids heteroaromatic compounds hydrocarbon derivatives ketimines monoalkylamines monocarboxylic acids and derivatives organic oxides organopnictogen compounds propargyl-type 1,3-dipolar organic compounds pterins and derivatives pyrimidones secondary alkylarylamines vinylogous amides
Substituents	ketimine carbonyl group carboxylic acid amino acid imine pyrimidone pteridine pyrimidine propargyl-type 1,3-dipolar organic compound organic oxide aromatic heteropolycyclic compound organonitrogen compound organopnictogen compound delta amino acid or derivatives organoheterocyclic compound vinylogous amide pterin azacycle heteroaromatic compound organic 1,3-dipolar compound secondary amine beta amino acid or derivatives secondary aliphatic/aromatic amine monocarboxylic acid or derivatives organic oxygen compound hydrocarbon derivative primary aliphatic amine primary amine organic nitrogen compound amine organooxygen compound

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