Metabolomics Structure Database

 
MW REGNO: 43191
Common Name:Cyclobenzaprine
Systematic Name:dimethyl({3-[(2E)-tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene]propyl})amine
RefMet Name:Cyclobenzaprine
Synonyms: [PubChem Synonyms]
Exact Mass:
275.1674 (neutral)    Calculate m/z:
Formula:C20H21N
InChIKey:JURKNVYFZMSNLP-UHFFFAOYSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Dibenzocycloheptenes [C0000019]
ClassyFire subclass:Dibenzocycloheptenes [C0000019]
ClassyFire direct parent:Aromatic homopolycyclic compounds
SMILES:CN(C)CC/C=C/c2ccccc2C=Cc2ccccc12
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:2895
CHEBI ID:3996
HMDB ID:HMDB0015060
KEGG ID:C06931
Chemspider ID:2792
EPA CompTox DB:DTXCID8026933
Plant Metabolite Hub(Pmhub):MS000001498

Calculated physicochemical properties (?):

Heavy Atoms: 21  
Rings: 3  
Aromatic Rings: 2  
Rotatable Bonds: 3  
van der Waals Molecular volume: 285.56 Å3 molecule-1  
Toplogical Polar Sufrace Area: 3.24 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 1  
logP: 4.84  
Molar Refractivity: 92.55  
Fraction sp3 Carbons: 0.20  
sp3 Carbons: 4  

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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