Metabolomics Structure Database

 
MW REGNO: 34760
Common Name:Campesterol
Systematic Name:campest-5-en-3beta-ol
RefMet Name:Campesterol
Synonyms: [PubChem Synonyms]
Exact Mass:
400.3705 (neutral)    Calculate m/z:
Formula:C28H48O
InChIKey:SGNBVLSWZMBQTH-PODYLUTMSA-N
LIPID MAPS Category:Sterol Lipids [ST]
LIPID MAPS mainclass:Sterols [ST01]
LIPID MAPS subclass:Ergosterols and C24-methyl derivatives [ST0103]
Massbank MS spectra:View MS spectra
SMILES:CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:173183
LIPID MAPS ID:LMST01030097
CHEBI ID:28623
HMDB ID:HMDB0002869
KEGG ID:C01789
MetaCyc ID:CPD-707
EPA CompTox DB:DTXCID30209701
Plant Metabolite Hub(Pmhub):MS000017346

Calculated physicochemical properties (?):

Heavy Atoms: 29  
Rings: 4  
Aromatic Rings: 0  
Rotatable Bonds: 5  
van der Waals Molecular volume: 449.67 Å3 molecule-1  
Toplogical Polar Sufrace Area: 20.23 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 1  
logP: 7.92  
Molar Refractivity: 124.11  
Fraction sp3 Carbons: 0.93  
sp3 Carbons: 26  

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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