DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:51:00 UTC
Update Date	2025-03-25 00:50:25 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02180823
Frequency	0.5
Structure
Chemical Formula	C₂₃H₂₇N₇O₉
Molecular Mass	545.187
SMILES	O=C(O)CCC(NC(=O)c1ccc(NCC2CNc3ncnc(NC(CC(=O)O)C(=O)O)c3N2)cc1)C(=O)O
InChI Key	SSKFVSFVNPTEKA-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 aspartic acid and derivatives azacyclic compounds benzoyl derivatives carbonyl compounds carboxylic acids heteroaromatic compounds hippuric acids and derivatives hydrocarbon derivatives imidolactams n-acyl-alpha amino acids organic oxides organopnictogen compounds phenylalkylamines pyrimidines and pyrimidine derivatives secondary alkylarylamines secondary carboxylic acid amides tetracarboxylic acids and derivatives
Substituents	monocyclic benzene moiety carbonyl group carboxylic acid amino acid benzoyl benzamide pyrimidine organic oxide aromatic heteropolycyclic compound organonitrogen compound alpha-amino acid organopnictogen compound imidolactam organoheterocyclic compound n-acyl-alpha amino acid or derivatives azacycle n-acyl-alpha-amino acid hippuric acid or derivatives heteroaromatic compound benzoic acid or derivatives tetracarboxylic acid or derivatives glutamic acid or derivatives secondary amine carboxamide group secondary aliphatic/aromatic amine secondary carboxylic acid amide organic oxygen compound aspartic acid or derivatives phenylalkylamine hydrocarbon derivative benzenoid organic nitrogen compound amine organooxygen compound

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