DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:42:58 UTC
Update Date	2025-03-25 00:47:32 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02162339
Frequency	0.5
Structure
Chemical Formula	C₈H₁₁NO₅S
Molecular Mass	233.0358
SMILES	O=C(O)CCC(O)(CCN=C=S)C(=O)O
InChI Key	APPBZDNJDHFUKY-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	gamma amino acids and derivatives
Geometric Descriptor	aliphatic acyclic compounds
Alternative Parents	alpha hydroxy acids and derivatives branched fatty acids carbonyl compounds carboxylic acids dicarboxylic acids and derivatives hydrocarbon derivatives hydroxy fatty acids isothiocyanates medium-chain fatty acids medium-chain hydroxy acids and derivatives organic oxides organonitrogen compounds organopnictogen compounds propargyl-type 1,3-dipolar organic compounds tertiary alcohols
Substituents	fatty acyl aliphatic acyclic compound isothiocyanate carbonyl group carboxylic acid gamma amino acid or derivatives alpha-hydroxy acid fatty acid organosulfur compound medium-chain hydroxy acid propargyl-type 1,3-dipolar organic compound organic oxide organonitrogen compound organopnictogen compound medium-chain fatty acid hydroxy fatty acid alcohol organic 1,3-dipolar compound hydroxy acid branched fatty acid tertiary alcohol organic oxygen compound dicarboxylic acid or derivatives hydrocarbon derivative organic nitrogen compound organooxygen compound

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