Metabolomics Structure Database
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MW REGNO: | 50871 |
Common Name: | Cetraxate |
Systematic Name: | 3-[4-({[(1r,4r)-4-(aminomethyl)cyclohexyl]carbonyl}oxy)phenyl]propanoic acid |
RefMet Name: | Cetraxate |
Synonyms: | 3-[4-({[trans-4-(aminomethyl)cyclohexyl]carbonyl}oxy)phenyl]propanoic acid; p-hydroxyhydrocinnamic acid trans-(4-aminomethyl)cyclohexanecarboxylate; trans-4-(((4-(aminomethyl)cyclohexyl)carbonyl)oxy)benzenepropanoic acid [PubChem Synonyms] |
Exact Mass: | |
Formula: | C17H23NO4 |
InChIKey: | FHRSHSOEWXUORL-HDJSIYSDSA-N |
ClassyFire superclass: | Phenylpropanoids and polyketides [C0000261] |
ClassyFire class: | Phenylpropanoic acids [C0002551] |
ClassyFire subclass: | Phenylpropanoic acids [C0002551] |
ClassyFire direct parent: | Aromatic homomonocyclic compounds |
SMILES: | C1C[C@@H](CC[C@H]1CN)C(=O)Oc1ccc(cc1)CCC(=O)O |
Studies: | Available studies (via RefMet name) |
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References
LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200 ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y