DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:45:12 UTC
Update Date	2025-03-25 00:48:20 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02167508
Frequency	0.5
Structure
Chemical Formula	C₁₇H₂₈N₂O₁₆S₂
Molecular Mass	580.088
SMILES	CC(=O)NC1C(SCC(N)C(=O)O)OC(CO)C(OC2OC(C(=O)O)C(O)C(O)C2OS(=O)(=O)O)C1O
InChI Key	QSBZWTLCQSXJGW-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 alpha amino acids beta hydroxy acids and derivatives carbonyl compounds carboxylic acids cysteine and derivatives dicarboxylic acids and derivatives glucuronic acid derivatives hydrocarbon derivatives monoalkylamines monosaccharides monothioacetals organic oxides organonitrogen compounds organopnictogen compounds oxacyclic compounds oxanes primary alcohols pyran carboxylic acids secondary alcohols secondary carboxylic acid amides sulfenyl compounds sulfuric acid monoesters
Substituents	sulfuric acid monoester carbonyl group carboxylic acid o-glucuronide monosaccharide alpha-amino acid or derivatives organosulfur compound carboxylic acid derivative pyran carboxylic acid monothioacetal 1-o-glucuronide beta-hydroxy acid organic oxide acetal alkyl sulfate aliphatic heteromonocyclic compound organonitrogen compound alpha-amino acid organopnictogen compound oxane primary alcohol organoheterocyclic compound acetamide alcohol pyran carboxylic acid or derivatives organic sulfuric acid or derivatives sulfenyl compound hydroxy acid carboxamide group oxacycle secondary carboxylic acid amide pyran cysteine or derivatives secondary alcohol dicarboxylic acid or derivatives sulfate-ester hydrocarbon derivative primary aliphatic amine organic nitrogen compound sulfuric acid ester

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