DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:20:29 UTC
Update Date	2025-03-25 01:01:16 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02248201
Frequency	0.5
Structure
Chemical Formula	C₁₇H₂₃N₃O₉
Molecular Mass	413.1434
SMILES	NC(=O)CCC(N)C(=O)Nc1ccc(OC2OC(C(=O)O)C(O)C(O)C2O)cc1
InChI Key	ICRGJVLLDDFHFT-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	glutamine and derivatives
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	acetals alpha amino acid amides alpha amino acids anilides beta hydroxy acids and derivatives carbonyl compounds carboxylic acids fatty amides glucuronic acid derivatives hydrocarbon derivatives monoalkylamines monocarboxylic acids and derivatives monosaccharides n-arylamides o-glucuronides organic oxides organopnictogen compounds oxacyclic compounds oxanes phenol ethers phenoxy compounds primary carboxylic acid amides pyran carboxylic acids secondary alcohols secondary carboxylic acid amides
Substituents	primary carboxylic acid amide fatty acyl phenol ether monocyclic benzene moiety carbonyl group carboxylic acid glucuronic acid or derivatives glutamine or derivatives aromatic heteromonocyclic compound fatty amide o-glucuronide monosaccharide n-arylamide pyran carboxylic acid 1-o-glucuronide beta-hydroxy acid saccharide organic oxide acetal organonitrogen compound alpha-amino acid organopnictogen compound oxane organoheterocyclic compound alcohol pyran carboxylic acid or derivatives alpha-amino acid amide hydroxy acid carboxamide group anilide oxacycle secondary carboxylic acid amide monocarboxylic acid or derivatives organic oxygen compound pyran secondary alcohol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound phenoxy compound organooxygen compound

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