DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:39:31 UTC
Update Date	2025-03-21 17:58:26 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00014353
Frequency	307.6
Structure
Chemical Formula	C₂₀H₂₃N₇O₆
Molecular Mass	457.171
SMILES	Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)NC(CCCC(=O)O)C(=O)O)cc1)=N2
InChI Key	DGCOQJKYQYNVCE-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	benzenoids
Class	benzene and substituted derivatives
Subclass	benzoic acids and derivatives
Direct Parent	hippuric acids and derivatives
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	alpha amino acids amino acids amino fatty acids azacyclic compounds benzoyl derivatives carbonyl compounds carboxylic acids dicarboxylic acids and derivatives heteroaromatic compounds heterocyclic fatty acids hydrocarbon derivatives ketimines medium-chain fatty acids n-acyl-alpha amino acids organic oxides organopnictogen compounds phenylalkylamines primary amines propargyl-type 1,3-dipolar organic compounds pterins and derivatives pyrimidones secondary alkylarylamines secondary carboxylic acid amides vinylogous amides
Substituents	carboxylic acid amino acid or derivatives benzoyl alpha-amino acid or derivatives pteridine organonitrogen compound alpha-amino acid 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 aliphatic/aromatic amine secondary carboxylic acid amide dicarboxylic acid or derivatives hydrocarbon derivative primary amine amine fatty acyl ketimine carbonyl group amino acid heterocyclic fatty acid imine fatty acid pyrimidone carboxylic acid derivative pyrimidine propargyl-type 1,3-dipolar organic compound organic oxide aromatic heteropolycyclic compound organopnictogen compound medium-chain fatty acid hippuric acid or derivatives secondary amine carboxamide group amino fatty acid organic oxygen compound phenylalkylamine organic nitrogen compound organooxygen compound

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