DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:25:57 UTC
Update Date	2025-03-21 18:39:11 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00124506
Frequency	20.7
Structure
Chemical Formula	C₂₀H₂₄N₈O₆
Molecular Mass	472.1819
SMILES	Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(NC(=O)CCC(N)C(=O)O)C(=O)O)cc1)=N2
InChI Key	JHCXKCNWYUKHFE-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	dipeptides
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	alpha amino acids amino acids azacyclic compounds benzene and substituted derivatives carbonyl compounds carboxylic acids dicarboxylic acids and derivatives glutamine and derivatives heteroaromatic compounds hydrocarbon derivatives ketimines monoalkylamines n-acyl amines n-acyl-alpha amino acids organic oxides organopnictogen compounds phenylalkylamines propargyl-type 1,3-dipolar organic compounds pterins and derivatives pyrimidones secondary alkylarylamines secondary carboxylic acid amides vinylogous amides
Substituents	fatty acyl ketimine monocyclic benzene moiety carbonyl group carboxylic acid glutamine or derivatives amino acid or derivatives amino acid imine fatty amide pyrimidone alpha-amino acid or derivatives pteridine pyrimidine propargyl-type 1,3-dipolar organic compound organic oxide aromatic heteropolycyclic compound organonitrogen compound alpha-amino acid organopnictogen compound organoheterocyclic compound n-acyl-alpha amino acid or derivatives vinylogous amide pterin azacycle n-acyl-alpha-amino acid heteroaromatic compound organic 1,3-dipolar compound secondary amine carboxamide group n-acyl-amine secondary aliphatic/aromatic amine alpha-dipeptide secondary carboxylic acid amide organic oxygen compound dicarboxylic acid or derivatives phenylalkylamine hydrocarbon derivative benzenoid primary aliphatic amine primary amine organic nitrogen compound amine organooxygen compound

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