Metabolomics Structure Database

 
MW REGNO: 34766
Common Name:Campestanol
Systematic Name:5alpha-campestan-3beta-ol
RefMet Name:Campestanol
Synonyms: [PubChem Synonyms]
Exact Mass:
402.3862 (neutral)    Calculate m/z:
Formula:C28H50O
InChIKey:ARYTXMNEANMLMU-ATEDBJNTSA-N
LIPID MAPS Category:Sterol Lipids [ST]
LIPID MAPS mainclass:Sterols [ST01]
LIPID MAPS subclass:Ergosterols and C24-methyl derivatives [ST0103]
SMILES:CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:119394
LIPID MAPS ID:LMST01030103
CHEBI ID:36799
HMDB ID:HMDB0000534
EPA CompTox DB:DTXCID10220636
Plant Metabolite Hub(Pmhub):MS000024817

Calculated physicochemical properties (?):

Heavy Atoms: 29  
Rings: 4  
Aromatic Rings: 0  
Rotatable Bonds: 5  
van der Waals Molecular volume: 452.31 Å3 molecule-1  
Toplogical Polar Sufrace Area: 20.23 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 1  
logP: 8.00  
Molar Refractivity: 124.14  
Fraction sp3 Carbons: 1.00  
sp3 Carbons: 28  

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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