DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:44:45 UTC
Update Date	2025-03-25 00:48:09 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02166471
Frequency	0.5
Structure
Chemical Formula	C₂₀H₂₈N₂O₁₈S₂
Molecular Mass	648.0779
SMILES	CC(=O)Nc1ccc(OCC2OC(O)C(NS(=O)(=O)O)C(O)C2OC2OC(C(=O)O)C(O)C(O)C2OS(=O)(=O)O)cc1
InChI Key	NQRSLSKIDLPPCE-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic oxygen compounds
Class	organooxygen compounds
Subclass	carbohydrates and carbohydrate conjugates
Direct Parent	o-glucuronides
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	acetals acetamides acetanilides alkyl aryl ethers alkyl sulfates beta hydroxy acids and derivatives carbonyl compounds carboxylic acids glucuronic acid derivatives hemiacetals hydrocarbon derivatives monocarboxylic acids and derivatives monosaccharides n-acetylarylamines organic oxides organopnictogen compounds oxacyclic compounds oxanes phenol ethers phenoxy compounds pyran carboxylic acids secondary alcohols secondary carboxylic acid amides sulfuric acid monoamides sulfuric acid monoesters
Substituents	phenol ether monocyclic benzene moiety carboxylic acid n-acetylarylamine o-glucuronide monosaccharide pyran carboxylic acid 1-o-glucuronide beta-hydroxy acid acetal organonitrogen compound hemiacetal oxane organoheterocyclic compound acetamide alcohol secondary carboxylic acid amide sulfuric acid monoamide hydrocarbon derivative phenoxy compound sulfuric acid monoester carbonyl group ether aromatic heteromonocyclic compound n-arylamide alkyl aryl ether carboxylic acid derivative organic oxide alkyl sulfate organopnictogen compound pyran carboxylic acid or derivatives organic sulfuric acid or derivatives acetanilide hydroxy acid carboxamide group anilide oxacycle monocarboxylic acid or derivatives pyran secondary alcohol sulfate-ester benzenoid organic nitrogen compound sulfuric acid ester

Showing information for DMID02166471