Metabolomics Structure Database

 
MW REGNO: 141262
Common Name:Ginkolide B
Systematic Name:(1R,3R,6R,7S,8S,10R,11R,12R,13S,16S,17R)-8-tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione
Synonyms: [PubChem Synonyms]
Exact Mass:
424.1370 (neutral)    Calculate m/z:
Formula:C20H24O10
InChIKey:SQOJOAFXDQDRGF-MMQTXUMRSA-N
ClassyFire superclass:Lipids and lipid-like molecules [C0000012]
ClassyFire class:Prenol lipids [C0000259]
ClassyFire subclass:Terpene lactones [C0001283]
ClassyFire direct parent:Diterpene lactones [C0001538]
Massbank MS spectra:View MS spectra
SMILES:CC(C)(C)[C@@H]1C[C@H]2OC(=O)[C@@]34O[C@@H]5OC(=O)[C@H](O)[C@]51[C@]32[C@@H](O)[C@@H]1OC(=O)[C@@H](C)[C@]41O
Studies:Available studies(via PubChem CID)

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External database links:

PubChem CID:6324617
CHEMBL ID:CHEMBL514432

Calculated physicochemical properties (?):

Heavy Atoms: 30  
Rings: 6  
Aromatic Rings: 0  
Rotatable Bonds: 1  
van der Waals Molecular volume: 360.38 Å3 molecule-1  
Toplogical Polar Sufrace Area: 157.1 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 10  
logP: 0.64  
Molar Refractivity: 95.6  
Fraction sp3 Carbons: 0.85  
sp3 Carbons: 17  

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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