DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:04:33 UTC
Update Date	2025-03-25 00:55:21 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02211860
Frequency	0.5
Structure
Chemical Formula	C₂₁H₃₅NO₂₁S
Molecular Mass	669.1422
SMILES	CC(=O)NC1C(O)OC(CO)C(OC2OC(COS(=O)(=O)O)C(OC3OC(C(=O)O)C(O)C(O)C3O)C(O)C(O)C2O)C1O
InChI Key	NJMAQPODUXLSJU-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic oxygen compounds
Class	organooxygen compounds
Subclass	carbohydrates and carbohydrate conjugates
Direct Parent	acylaminosugars
Geometric Descriptor	aliphatic heteromonocyclic compounds
Alternative Parents	acetals acetamides alkyl sulfates beta hydroxy acids and derivatives carbonyl compounds carboxylic acids glucuronic acid derivatives hemiacetals hydrocarbon derivatives monocarboxylic acids and derivatives monosaccharides n-acyl-alpha-hexosamines o-glucuronides organic oxides organonitrogen compounds organopnictogen compounds oxacyclic compounds oxanes oxepanes primary alcohols pyran carboxylic acids secondary alcohols secondary carboxylic acid amides sulfuric acid monoesters
Substituents	sulfuric acid monoester carbonyl group carboxylic acid glucuronic acid or derivatives o-glucuronide monosaccharide carboxylic acid derivative pyran carboxylic acid n-acyl-alpha-hexosamine 1-o-glucuronide beta-hydroxy acid organic oxide acetal alkyl sulfate aliphatic heteromonocyclic compound organonitrogen compound organopnictogen compound hemiacetal oxane primary alcohol organoheterocyclic compound acetamide alcohol pyran carboxylic acid or derivatives organic sulfuric acid or derivatives hydroxy acid carboxamide group acylaminosugar oxepane oxacycle secondary carboxylic acid amide monocarboxylic acid or derivatives pyran secondary alcohol sulfate-ester hydrocarbon derivative organic nitrogen compound sulfuric acid ester

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