| Record Information |
|---|
| HMDB Status | Not Available |
|---|
| Creation Date | 2024-02-21 14:40:02 UTC |
|---|
| Update Date | 2025-03-25 00:46:33 UTC |
|---|
| HMDB ID | Not Available |
|---|
| Metabolite Identification |
|---|
| DeepMet ID | DMID02155917 |
|---|
| Frequency | 0.5 |
|---|
| Structure | |
|---|
| Chemical Formula | C12H17ClNO3+ |
|---|
| Molecular Mass | 258.0891 |
|---|
| SMILES | C[N+](C)(C)C(Cc1ccc(Cl)cc1O)C(=O)O |
|---|
| InChI Key | LBLUZBHYGXMYGR-UHFFFAOYSA-O |
|---|
| Chemical Taxonomy |
|---|
| Kingdom | organic compounds |
|---|
| Superclass | organic acids and derivatives |
|---|
| Class | carboxylic acids and derivatives |
|---|
| Subclass | amino acids, peptides, and analogues |
|---|
| Direct Parent | phenylalanine and derivatives |
|---|
| Geometric Descriptor | aromatic homomonocyclic compounds |
|---|
| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidsalpha amino acidsaminesamphetamines and derivativesaryl chloridescarbonyl compoundscarboxylic acidschlorobenzeneshalophenolshydrocarbon derivativesm-chlorophenolsmonocarboxylic acids and derivativesorganic cationsorganic oxidesorganic saltsorganochloridesorganopnictogen compoundsphenylpropanoic acidstetraalkylammonium salts |
|---|
| Substituents | monocyclic benzene moietycarbonyl groupcarboxylic acid3-phenylpropanoic-acidorganochloride1-hydroxy-2-unsubstituted benzenoidorganohalogen compoundorganic oxidealpha-amino acidorganonitrogen compoundorganopnictogen compoundorganic cationorganic saltamphetamine or derivativesaryl chloridechlorobenzene3-halophenol3-chlorophenoltetraalkylammonium saltquaternary ammonium salt1-hydroxy-4-unsubstituted benzenoidaryl halidearomatic homomonocyclic compoundmonocarboxylic acid or derivativesphenylalanine or derivativesorganic oxygen compoundphenolhydrocarbon derivativebenzenoidorganic nitrogen compoundhalobenzeneamineorganooxygen compound |
|---|
