DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:03:59 UTC
Update Date	2025-03-25 00:55:05 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02210482
Frequency	0.5
Structure
Chemical Formula	C₁₅H₂₃NO₁₈S₂
Molecular Mass	569.0357
SMILES	CC(=O)NC1C(O)CC(OC2OC(C(=O)O)C(O)C(O)C2OS(=O)(=O)O)(C(=O)O)CC1OS(=O)(=O)O
InChI Key	XURCBXSQXQKLCW-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	tannins
Subclass	hydrolyzable tannins
Direct Parent	hydrolyzable tannins
Geometric Descriptor	aliphatic heteromonocyclic compounds
Alternative Parents	acetals acetamides alkyl sulfates beta hydroxy acids and derivatives carbonyl compounds carboxylic acids cyclohexanols dicarboxylic acids and derivatives glucuronic acid derivatives hydrocarbon derivatives monosaccharides o-glucuronides organic oxides organonitrogen compounds organopnictogen compounds oxacyclic compounds oxanes pyran carboxylic acids quinic acids and derivatives 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 1-o-glucuronide beta-hydroxy acid saccharide organic oxide acetal alkyl sulfate aliphatic heteromonocyclic compound organonitrogen compound organopnictogen compound oxane organoheterocyclic compound acetamide hydrolyzable tannin alcohol pyran carboxylic acid or derivatives organic sulfuric acid or derivatives cyclohexanol cyclitol or derivatives hydroxy acid cyclic alcohol carboxamide group oxacycle secondary carboxylic acid amide organic oxygen compound pyran secondary alcohol dicarboxylic acid or derivatives sulfate-ester hydrocarbon derivative organic nitrogen compound sulfuric acid ester organooxygen compound quinic acid

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