DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:00:26 UTC
Update Date	2025-03-25 00:53:50 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02202245
Frequency	0.5
Structure
Chemical Formula	C₈H₁₈NO₇S+
Molecular Mass	272.0798
SMILES	C[N+](C)(C)CC(CC(=O)O)OCOS(=O)(=O)O
InChI Key	IMNYXMSQONXNRZ-UHFFFAOYSA-O
Chemical Taxonomy
Kingdom	organic compounds
Superclass	lipids and lipid-like molecules
Class	fatty acyls
Subclass	fatty acids and conjugates
Direct Parent	sulfated fatty acids
Geometric Descriptor	aliphatic acyclic compounds
Alternative Parents	alkyl sulfates amines carbonyl compounds carboxylic acids hydrocarbon derivatives monocarboxylic acids and derivatives organic cations organic oxides organic salts organopnictogen compounds short-chain hydroxy acids and derivatives sulfuric acid monoesters tetraalkylammonium salts
Substituents	aliphatic acyclic compound sulfuric acid monoester carbonyl group carboxylic acid short-chain hydroxy acid carboxylic acid derivative organic oxide alkyl sulfate organonitrogen compound organopnictogen compound organic cation organic salt organic sulfuric acid or derivatives tetraalkylammonium salt quaternary ammonium salt monocarboxylic acid or derivatives organic oxygen compound sulfated fatty acid sulfate-ester hydrocarbon derivative organic nitrogen compound sulfuric acid ester amine organooxygen compound

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