DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:48:36 UTC
Update Date	2025-03-21 18:01:52 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00035178
Frequency	117.5
Structure
Chemical Formula	C₁₉H₂₀N₆O₇
Molecular Mass	444.1393
SMILES	O=C(O)CCC(NC(=O)c1ccc(NCC2=Nc3c([nH]c(=O)[nH]c3=O)NC2)cc1)C(=O)O
InChI Key	UCNYOJUFXZISJR-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 heteroaromatic compounds hippuric acids and derivatives hydrocarbon derivatives ketimines lactams n-acyl-alpha amino acids organic carbonic acids and derivatives organic oxides organopnictogen compounds phenylalkylamines propargyl-type 1,3-dipolar organic compounds pteridines and derivatives pyrimidones secondary alkylarylamines secondary carboxylic acid amides vinylogous amides
Substituents	ketimine monocyclic benzene moiety carbonyl group lactam carboxylic acid amino acid imine benzoyl pyrimidone pteridine benzamide 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 carbonic acid derivative azacycle n-acyl-alpha-amino acid hippuric acid or derivatives heteroaromatic compound benzoic acid or derivatives organic 1,3-dipolar compound glutamic acid or derivatives secondary amine carboxamide group secondary aliphatic/aromatic amine secondary carboxylic acid amide organic oxygen compound dicarboxylic acid or derivatives phenylalkylamine hydrocarbon derivative benzenoid organic nitrogen compound amine organooxygen compound

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