DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:02:03 UTC
Update Date	2025-03-25 00:54:23 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02205933
Frequency	0.5
Structure
Chemical Formula	C₂₂H₂₇N₃O₁₂
Molecular Mass	525.1595
SMILES	NC(CCC(=O)NC(Cc1c[nH]c2ccc(OC3OC(C(=O)O)C(O)C(O)C3O)cc12)C(=O)O)C(=O)O
InChI Key	ORMZAQLFFVYINM-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	dipeptides
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	acetals alpha amino acids azacyclic compounds beta hydroxy acids and derivatives carbonyl compounds carboxylic acids glucuronic acid derivatives glutamine and derivatives heteroaromatic compounds hydrocarbon derivatives indoles monoalkylamines monosaccharides n-acyl amines n-acyl-alpha amino acids o-glucuronides organic oxides organonitrogen compounds organopnictogen compounds oxacyclic compounds oxanes phenol ethers pyran carboxylic acids pyrroles secondary alcohols secondary carboxylic acid amides tricarboxylic acids and derivatives
Substituents	fatty acyl phenol ether carbonyl group carboxylic acid glucuronic acid or derivatives glutamine or derivatives indole fatty amide o-glucuronide monosaccharide tricarboxylic acid or derivatives alpha-amino acid or derivatives pyran carboxylic acid 1-o-glucuronide beta-hydroxy acid saccharide organic oxide acetal aromatic heteropolycyclic compound organonitrogen compound alpha-amino acid organopnictogen compound oxane organoheterocyclic compound n-acyl-alpha amino acid or derivatives alcohol pyran carboxylic acid or derivatives azacycle n-acyl-alpha-amino acid heteroaromatic compound indole or derivatives hydroxy acid carboxamide group n-acyl-amine alpha-dipeptide oxacycle secondary carboxylic acid amide organic oxygen compound pyran pyrrole secondary alcohol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound organooxygen compound

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