DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:00:02 UTC
Update Date	2025-03-25 00:53:42 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02201351
Frequency	0.5
Structure
Chemical Formula	C₉H₁₁NO₉S₂
Molecular Mass	340.9875
SMILES	COc1cc(NC(C)=O)ccc1OS(=O)(=O)OS(=O)(=O)O
InChI Key	LJNQWYSQELKFDI-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	benzenoids
Class	benzene and substituted derivatives
Subclass	anilides
Direct Parent	acetanilides
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	acetamides alkyl aryl ethers anisoles arylsulfates carbonyl compounds carboxylic acids and derivatives hydrocarbon derivatives methoxybenzenes n-acetylarylamines organic oxides organic pyrosulfates organopnictogen compounds phenoxy compounds secondary carboxylic acid amides
Substituents	phenol ether carbonyl group ether n-acetylarylamine organic pyrosulfate n-arylamide alkyl aryl ether carboxylic acid derivative organic oxide organonitrogen compound organopnictogen compound arylsulfate acetamide organic sulfuric acid or derivatives acetanilide carboxamide group methoxybenzene aromatic homomonocyclic compound secondary carboxylic acid amide organic oxygen compound anisole hydrocarbon derivative organic nitrogen compound phenoxy compound organooxygen compound

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