Metabolomics Structure Database

 
MW REGNO: 41442
Common Name:(24R)-Cholest-5-ene-3-beta,7-alpha,24-triol
Systematic Name:(1S,2R,5S,9S,10S,11S,15R)-14-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,9-diol
Synonyms: [PubChem Synonyms]
Exact Mass:
418.3447 (neutral)    Calculate m/z:
Formula:C27H46O3
InChIKey:ZNCHPOYZMVVJCK-DPFMVWRKSA-N
LIPID MAPS Category:Sterol Lipids [ST]
LIPID MAPS mainclass:Sterols [ST01]
LIPID MAPS subclass:Cholesterol and derivatives [ST0101]
SMILES:CC(C)[C@@H](CC[C@@H](C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](CC1=C[C@H]3O)O)O
Studies:-

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External database links:

PubChem CID:53481010
HMDB ID:HMDB0011644
KEGG ID:C15518
Plant Metabolite Hub(Pmhub):MS000024640

Calculated physicochemical properties (?):

Heavy Atoms: 30  
Rings: 4  
Aromatic Rings: 0  
Rotatable Bonds: 5  
van der Waals Molecular volume: 449.95 Å3 molecule-1  
Toplogical Polar Sufrace Area: 60.69 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 3  
logP: 6.19  
Molar Refractivity: 123.37  
Fraction sp3 Carbons: 0.93  
sp3 Carbons: 25  

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

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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