DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:47:19 UTC
Update Date	2025-03-21 18:01:18 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00032112
Frequency	114.1
Structure
Chemical Formula	C₂₀H₂₁N₇O₆
Molecular Mass	455.1553
SMILES	Nc1nc(=O)c2nc(CNc3ccc(C(=O)NC(CCCC(=O)O)C(=O)O)cc3)cnc2[nH]1
InChI Key	GOFWXGZMQRZJNQ-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 medium-chain fatty acids n-acyl-alpha amino acids organic oxides organopnictogen compounds phenylalkylamines primary amines pterins and derivatives pyrazines pyrimidones secondary alkylarylamines secondary carboxylic acid amides vinylogous amides
Substituents	fatty acyl carbonyl group carboxylic acid amino acid or derivatives amino acid heterocyclic fatty acid benzoyl fatty acid pyrimidone alpha-amino acid or derivatives pteridine carboxylic acid derivative pyrimidine organic oxide aromatic heteropolycyclic compound organonitrogen compound alpha-amino acid organopnictogen compound medium-chain fatty acid organoheterocyclic compound n-acyl-alpha amino acid or derivatives vinylogous amide pterin azacycle n-acyl-alpha-amino acid hippuric acid or derivatives heteroaromatic compound secondary amine carboxamide group amino fatty acid secondary aliphatic/aromatic amine secondary carboxylic acid amide organic oxygen compound pyrazine dicarboxylic acid or derivatives phenylalkylamine hydrocarbon derivative primary amine organic nitrogen compound amine organooxygen compound

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