DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:14:10 UTC
Update Date	2025-03-25 00:58:55 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02233682
Frequency	0.5
Structure
Chemical Formula	C₁₇H₂₀N₄O₁₀
Molecular Mass	440.1179
SMILES	Cn1cnc2c1c(=O)c(C(=O)NC(CC(=O)O)C(=O)O)cn2C1OC(CO)C(O)C1O
InChI Key	ZEUOIJVKZNSAOJ-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	aspartic acid and derivatives
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	2-halopyridines alpha amino acids azacyclic compounds carbonyl compounds carboxylic acids dicarboxylic acids and derivatives heteroaromatic compounds hydrocarbon derivatives hydroxypyridines imidazoles imidazopyridines methylpyridines monosaccharides n-acyl-alpha amino acids n-substituted imidazoles organic oxides organonitrogen compounds organopnictogen compounds oxacyclic compounds polyhalopyridines primary alcohols pyridinecarboxylic acids and derivatives secondary alcohols secondary carboxylic acid amides tetrahydrofurans vinylogous amides
Substituents	pyridine carboxylic acid or derivatives carbonyl group carboxylic acid polyhalopyridine monosaccharide imidazopyridine saccharide organic oxide aromatic heteropolycyclic compound imidazole organonitrogen compound alpha-amino acid organopnictogen compound 2-halopyridine primary alcohol organoheterocyclic compound azole n-substituted imidazole n-acyl-alpha amino acid or derivatives alcohol vinylogous amide azacycle n-acyl-alpha-amino acid tetrahydrofuran heteroaromatic compound hydroxypyridine methylpyridine carboxamide group oxacycle secondary carboxylic acid amide pyridine organic oxygen compound aspartic acid or derivatives secondary alcohol dicarboxylic acid or derivatives hydrocarbon derivative organic nitrogen compound organooxygen compound

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