DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:21:35 UTC
Update Date	2025-03-25 01:01:39 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02250748
Frequency	0.5
Structure
Chemical Formula	C₁₂H₁₃NO₃S
Molecular Mass	251.0616
SMILES	O=C(O)CCC(Cc1ccc(O)cc1)N=C=S
InChI Key	UZDQYGSCLNAMHU-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	aromatic homomonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids amphetamines and derivatives benzene and substituted derivatives carbocyclic fatty acids carbonyl compounds carboxylic acids hydrocarbon derivatives hydroxy fatty acids isothiocyanates medium-chain fatty acids medium-chain hydroxy acids and derivatives monocarboxylic acids and derivatives organic oxides organonitrogen compounds organopnictogen compounds propargyl-type 1,3-dipolar organic compounds
Substituents	fatty acyl carbocyclic fatty acid isothiocyanate monocyclic benzene moiety carbonyl group carboxylic acid gamma amino acid or derivatives 1-hydroxy-2-unsubstituted benzenoid 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 amphetamine or derivatives organic 1,3-dipolar compound aromatic homomonocyclic compound monocarboxylic acid or derivatives organic oxygen compound phenol hydrocarbon derivative benzenoid organic nitrogen compound organooxygen compound

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