Metabolomics Structure Database

 
MW REGNO: 68360
Common Name:Rhexifoline
Systematic Name:methyl (5R,7R)-5-hydroxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate
RefMet Name:Rhexifoline
Synonyms:AC1L4GKH; C09986; CTK5H3886 [PubChem Synonyms]
Exact Mass:
207.0895 (neutral)    Calculate m/z:
Formula:C11H13NO3
InChIKey:SEQJFRYHSZPDOC-HZGVNTEJSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Pyridines and derivatives [C0000089]
ClassyFire subclass:Pyridinecarboxylic acids and derivatives [C0001322]
ClassyFire direct parent:Pyridinecarboxylic acids [C0002414]
SMILES:C[C@@H]1C[C@H](c2c1cncc2C(=O)OC)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:185301
CHEBI ID:8826
KEGG ID:C09986
Plant Metabolite Hub(Pmhub):MS000021194

Calculated physicochemical properties (?):

Heavy Atoms: 15  
Rings: 2  
Aromatic Rings: 1  
Rotatable Bonds: 2  
van der Waals Molecular volume: 190.05 Å3 molecule-1  
Toplogical Polar Sufrace Area: 59.42 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 4  
logP: 1.41  
Molar Refractivity: 53.57  
Fraction sp3 Carbons: 0.45  
sp3 Carbons: 5  

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

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