Metabolomics Structure Database

 
MW REGNO: 34791
Common Name:6alpha-Hydroxycastasterone
Systematic Name:campestan-2alpha,3alpha,6alpha,22R,23R-pentol
RefMet Name:6alpha-Hydroxycastasterone
Synonyms: [PubChem Synonyms]
Exact Mass:
466.3658 (neutral)    Calculate m/z:
Formula:C28H50O5
InChIKey:CVXIEYXJQSRIAC-KLUYZAHOSA-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)[C@H]([C@@H]([C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H]([C@H]4C[C@@H]([C@@H](C[C@]4(C)[C@H]3CC[C@]12C)O)O)O)O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:15542699
LIPID MAPS ID:LMST01030128
CHEBI ID:20760
HMDB ID:HMDB0304235

Calculated physicochemical properties (?):

Heavy Atoms: 33  
Rings: 4  
Aromatic Rings: 0  
Rotatable Bonds: 5  
van der Waals Molecular volume: 487.47 Å3 molecule-1  
Toplogical Polar Sufrace Area: 101.15 Å2 molecule-1  
Hydrogen Bond Donors: 5  
Hydrogen Bond Acceptors: 5  
logP: 5.03  
Molar Refractivity: 131.74  
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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