Metabolomics Structure Database

 
MW REGNO: 36959
Common Name:5beta-scymnol sulfate
Systematic Name:(24R)-3alpha,7alpha,12alpha,24,26-pentahydroxy-5beta-cholestan-27-yl hydrogen sulfate
Synonyms:5beta-Scymnol sulfate [PubChem Synonyms]
Exact Mass:
548.3019 (neutral)    Calculate m/z:
Formula:C27H48O9S
InChIKey:JKUSPYUETNXNRO-JWBDLDPOSA-N
LIPID MAPS Category:Sterol Lipids [ST]
LIPID MAPS mainclass:Steroid conjugates [ST05]
LIPID MAPS subclass:Sulfates [ST0502]
SMILES:C[C@H](CC[C@H](C(CO)COS(=O)(=O)O)O)[C@H]1CC[C@H]2[C@H]3C(C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O
Studies:Available studies(via PubChem CID)

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External database links:

PubChem CID:24820757
LIPID MAPS ID:LMST05020017
CHEBI ID:50107
KEGG ID:C16261
Plant Metabolite Hub(Pmhub):MS000025015

Calculated physicochemical properties (?):

Heavy Atoms: 37  
Rings: 4  
Aromatic Rings: 0  
Rotatable Bonds: 9  
van der Waals Molecular volume: 523.84 Å3 molecule-1  
Toplogical Polar Sufrace Area: 164.75 Å2 molecule-1  
Hydrogen Bond Donors: 6  
Hydrogen Bond Acceptors: 9  
logP: 5.12  
Molar Refractivity: 139.42  
Fraction sp3 Carbons: 1.00  
sp3 Carbons: 27  

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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