Metabolomics Structure Database

 
MW REGNO: 135438
Common Name:Beta-Amyrin Palmitate
Systematic Name:[(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] hexadecanoate
Synonyms: [PubChem Synonyms]
Exact Mass:
664.6158 (neutral)    Calculate m/z:
Formula:C46H80O2
InChIKey:VFSRKCNYYCXRGI-JWDOTDQPSA-N
ClassyFire superclass:Lipids and lipid-like molecules [C0000012]
ClassyFire class:Prenol lipids [C0000259]
ClassyFire subclass:Triterpenoids [C0001553]
SMILES:CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@@]32C)C1(C)C
Studies:Available studies(via PubChem CID)

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Calculated physicochemical properties (?):

Heavy Atoms: 48  
Rings: 5  
Aromatic Rings: 0  
Rotatable Bonds: 16  
van der Waals Molecular volume: 754.86 Å3 molecule-1  
Toplogical Polar Sufrace Area: 26.3 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 2  
logP: 14.49  
Molar Refractivity: 205.42  
Fraction sp3 Carbons: 0.93  
sp3 Carbons: 43  

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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