DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:03:06 UTC
Update Date	2025-03-21 18:07:28 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00069584
Frequency	43.4
Structure
Chemical Formula	C₂₀H₂₃N₇O₆
Molecular Mass	457.171
SMILES	COC(=O)CCC(NC(=O)c1ccc(NCC2=Nc3c([nH]c(N)nc3=O)NC2)cc1)C(=O)O
InChI Key	HVAYZLDWUINGRO-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	glutamic acid and derivatives
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	alpha amino acids amino acids azacyclic compounds benzoyl derivatives carbonyl compounds carboxylic acids dicarboxylic acids and derivatives fatty acid methyl esters heteroaromatic compounds hippuric acids and derivatives hydrocarbon derivatives ketimines methyl esters 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	monocyclic benzene moiety carboxylic acid benzoyl pteridine methyl ester 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 glutamic acid or derivatives secondary aliphatic/aromatic amine secondary carboxylic acid amide fatty acid ester fatty acid methyl ester carboxylic acid ester dicarboxylic acid or derivatives hydrocarbon derivative primary amine amine fatty acyl ketimine carbonyl group amino acid imine pyrimidone benzamide pyrimidine propargyl-type 1,3-dipolar organic compound organic oxide aromatic heteropolycyclic compound organopnictogen compound hippuric acid or derivatives benzoic acid or derivatives secondary amine carboxamide group organic oxygen compound phenylalkylamine benzenoid organic nitrogen compound organooxygen compound

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