DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:17:16 UTC
Update Date	2025-03-21 18:35:02 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00103652
Frequency	26.2
Structure
Chemical Formula	C₂₀H₂₃N₇O₇
Molecular Mass	473.1659
SMILES	Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)NC(CCC(O)C(=O)O)C(=O)O)cc1)=N2
InChI Key	IBLRQUHKWBQIHX-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 alpha hydroxy acids and derivatives amino acids amino fatty acids azacyclic compounds benzoyl derivatives carbonyl compounds carboxylic acids dicarboxylic acids and derivatives heteroaromatic compounds heterocyclic fatty acids hydrocarbon derivatives hydroxy fatty acids ketimines medium-chain fatty acids medium-chain hydroxy acids and derivatives monosaccharides n-acyl-alpha amino acids organic oxides organopnictogen compounds phenylalkylamines primary amines propargyl-type 1,3-dipolar organic compounds pterins and derivatives pyrimidones secondary alcohols secondary alkylarylamines secondary carboxylic acid amides vinylogous amides
Substituents	carboxylic acid amino acid or derivatives benzoyl monosaccharide alpha-amino acid or derivatives pteridine medium-chain hydroxy acid saccharide organonitrogen compound alpha-amino acid hydroxy fatty acid organoheterocyclic compound n-acyl-alpha amino acid or derivatives alcohol 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 alpha-hydroxy acid 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 hydroxy acid secondary amine carboxamide group amino fatty acid organic oxygen compound secondary alcohol phenylalkylamine organic nitrogen compound organooxygen compound

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