DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:46:47 UTC
Update Date	2025-03-25 00:48:57 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02171106
Frequency	0.5
Structure
Chemical Formula	C₁₀H₁₁NO₉S
Molecular Mass	321.0155
SMILES	COc1cc(C(=O)NCC(=O)O)c(O)cc1OS(=O)(=O)O
InChI Key	MRAULKQYIGDUSC-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic acids and derivatives
Class	carboxylic acids and derivatives
Subclass	amino acids, peptides, and analogues
Direct Parent	acyl glycines
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids 4-alkoxyphenols alkyl aryl ethers alpha amino acids anisoles benzoyl derivatives carbonyl compounds carboxylic acids hippuric acids and derivatives hydrocarbon derivatives methoxybenzenes methoxyphenols monocarboxylic acids and derivatives organic oxides organonitrogen compounds organopnictogen compounds phenoxy compounds phenylsulfates salicylamides secondary carboxylic acid amides sulfuric acid monoesters vinylogous acids
Substituents	phenol ether monocyclic benzene moiety sulfuric acid monoester carbonyl group ether carboxylic acid benzoyl methoxyphenol 1-hydroxy-2-unsubstituted benzenoid alkyl aryl ether benzamide phenylsulfate organic oxide organonitrogen compound alpha-amino acid organopnictogen compound arylsulfate 4-alkoxyphenol organic sulfuric acid or derivatives hippuric acid or derivatives benzoic acid or derivatives carboxamide group methoxybenzene n-acylglycine salicylamide aromatic homomonocyclic compound secondary carboxylic acid amide vinylogous acid monocarboxylic acid or derivatives organic oxygen compound salicylic acid or derivatives anisole sulfate-ester phenol hydrocarbon derivative benzenoid organic nitrogen compound phenoxy compound sulfuric acid ester organooxygen compound

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