DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:02:19 UTC
Update Date	2025-03-25 00:54:28 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02206526
Frequency	0.5
Structure
Chemical Formula	C₁₁H₁₃NO₃S
Molecular Mass	239.0616
SMILES	O=C(O)C(Cc1ccc(O)cc1)N=CCS
InChI Key	APXLNDVOTPTROB-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	tyrosine and derivatives
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids aldimines alkylthiols alpha amino acids amphetamines and derivatives benzene and substituted derivatives carbonyl compounds carboxylic acids hydrocarbon derivatives monocarboxylic acids and derivatives organic oxides organopnictogen compounds organosulfur compounds phenylalanine and derivatives phenylpropanoic acids propargyl-type 1,3-dipolar organic compounds
Substituents	monocyclic benzene moiety carbonyl group carboxylic acid 3-phenylpropanoic-acid imine 1-hydroxy-2-unsubstituted benzenoid organosulfur compound propargyl-type 1,3-dipolar organic compound aldimine organic oxide organonitrogen compound alpha-amino acid organopnictogen compound amphetamine or derivatives tyrosine or derivatives organic 1,3-dipolar compound aromatic homomonocyclic compound monocarboxylic acid or derivatives phenylalanine or derivatives organic oxygen compound phenol hydrocarbon derivative benzenoid organic nitrogen compound alkylthiol organooxygen compound

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