Metabolomics Structure Database

 
MW REGNO: 35024
Common Name:18:0-Glc-Sitosterol
Systematic Name:3-O-(6'-O-octadecanoyl-beta-D-glucopyranosyl)-stigmast-5-en-3beta-ol
RefMet Name:18:0-Glc-Sitosterol
Synonyms: [PubChem Synonyms]
Exact Mass:
842.7000 (neutral)    Calculate m/z:
Formula:C53H94O7
InChIKey:WHXVFRBDLSVIIH-RUCVJHJTSA-N
LIPID MAPS Category:Sterol Lipids [ST]
LIPID MAPS mainclass:Sterols [ST01]
LIPID MAPS subclass:Stigmasterols and C24-ethyl derivatives [ST0104]
SMILES:CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CC[C@@H](CC)C(C)C)[C@@]5(C)CC[C@H]34)C2)O1)O)O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:70699358
LIPID MAPS ID:LMST01040207

Calculated physicochemical properties (?):

Heavy Atoms: 60  
Rings: 5  
Aromatic Rings: 0  
Rotatable Bonds: 27  
van der Waals Molecular volume: 919.91 Å3 molecule-1  
Toplogical Polar Sufrace Area: 107.52 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 7  
logP: 14.66  
Molar Refractivity: 247.83  
Fraction sp3 Carbons: 0.94  
sp3 Carbons: 50  

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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