DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:24:55 UTC
Update Date	2025-03-21 18:38:41 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00122159
Frequency	21.2
Structure
Chemical Formula	C₁₁H₁₅NO₇S
Molecular Mass	305.0569
SMILES	Nc1ccc(CC(O)CCC(=O)OS(=O)(=O)O)cc1O
InChI Key	YMLZTWTWEYBAJY-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	benzenoids
Class	phenols
Subclass	1-hydroxy-2-unsubstituted benzenoids
Direct Parent	1-hydroxy-2-unsubstituted benzenoids
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	1-hydroxy-4-unsubstituted benzenoids amino acids and derivatives benzene and substituted derivatives carbonyl compounds hydrocarbon derivatives monocarboxylic acids and derivatives organic oxides organopnictogen compounds primary amines secondary alcohols sulfuric acid monoesters
Substituents	monocyclic benzene moiety sulfuric acid monoester carbonyl group amino acid or derivatives 1-hydroxy-2-unsubstituted benzenoid carboxylic acid derivative organic oxide organonitrogen compound organopnictogen compound alcohol organic sulfuric acid or derivatives 1-hydroxy-4-unsubstituted benzenoid aromatic homomonocyclic compound monocarboxylic acid or derivatives organic oxygen compound secondary alcohol hydrocarbon derivative primary amine organic nitrogen compound sulfuric acid ester amine organooxygen compound

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