Metabolomics Structure Database

 
MW REGNO: 70047
Common Name:2-Benzylideneheptanal
Systematic Name:(2Z)-2-benzylideneheptanal
Synonyms:2-Pentylcinnamaldehyde; Amylcinnamal; Jasminaldehyde; Flomine; Jasminal [PubChem Synonyms]
Exact Mass:
202.1358 (neutral)    Calculate m/z:
Formula:C14H18O
InChIKey:HMKKIXGYKWDQSV-KAMYIIQDSA-N
ClassyFire superclass:Phenylpropanoids and polyketides [C0000261]
ClassyFire class:Cinnamaldehydes [C0000029]
ClassyFire subclass:Cinnamaldehydes [C0000029]
ClassyFire direct parent:Aromatic homomonocyclic compounds
SMILES:CCCCC/C(=C/c1ccccc1)/C=O
Studies:Available studies(via PubChem CID)

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External database links:

PubChem CID:1712058
HMDB ID:HMDB0031313
KEGG ID:C12288
Plant Metabolite Hub(Pmhub):MS000022982

Calculated physicochemical properties (?):

Heavy Atoms: 15  
Rings: 1  
Aromatic Rings: 1  
Rotatable Bonds: 6  
van der Waals Molecular volume: 223.09 Å3 molecule-1  
Toplogical Polar Sufrace Area: 17.07 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 1  
logP: 3.85  
Molar Refractivity: 64.63  
Fraction sp3 Carbons: 0.36  
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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