DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 13:30:28 UTC
Update Date	2025-03-24 22:06:13 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01991732
Frequency	0.6
Structure
Chemical Formula	C₃₁H₅₃N₃O₃₉S₅
Molecular Mass	1251.086
SMILES	CC(=O)NC1C(O)CC(COS(=O)(=O)O)OC1OC1C(O)C(COS(=O)(=O)O)OC(OC2C(OC3C(O)C(OC4C(COS(=O)(=O)O)OC(O)C(NS(=O)(=O)O)C4O)OC(C(=O)O)C3O)OC(O)C(NS(=O)(=O)O)C2O)C1O
InChI Key	SPQAPUDLRZCNQE-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	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 organic oxides organonitrogen compounds organopnictogen compounds oxacyclic compounds oxanes pyran carboxylic acids secondary alcohols secondary carboxylic acid amides sulfuric acid monoamides sulfuric acid monoesters
Substituents	sulfuric acid monoester carbonyl group carboxylic acid o-glucuronide monosaccharide carboxylic acid derivative pyran carboxylic acid 1-o-glucuronide beta-hydroxy acid organic oxide acetal alkyl sulfate aliphatic heteromonocyclic compound organonitrogen compound organopnictogen compound hemiacetal oxane organoheterocyclic compound acetamide alcohol pyran carboxylic acid or derivatives organic sulfuric acid or derivatives hydroxy acid carboxamide group oxacycle secondary carboxylic acid amide monocarboxylic acid or derivatives pyran sulfuric acid monoamide secondary alcohol sulfate-ester hydrocarbon derivative organic nitrogen compound sulfuric acid ester

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