Metabolomics Structure Database

 
MW REGNO: 35406
Common Name:Cortisone acetate
Systematic Name:17alpha,21-dihydroxypregn-4-ene-3,11,20-trione acetate
RefMet Name:Cortisone acetate
Synonyms: [PubChem Synonyms]
Exact Mass:
402.2042 (neutral)    Calculate m/z:
Formula:C23H30O6
InChIKey:ITRJWOMZKQRYTA-RFZYENFJSA-N
LIPID MAPS Category:Sterol Lipids [ST]
LIPID MAPS mainclass:Steroids [ST02]
LIPID MAPS subclass:C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
SMILES:CC(=O)OCC(=O)[C@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:5745
LIPID MAPS ID:LMST02030120
CHEBI ID:3897
HMDB ID:HMDB0015459
KEGG ID:C08173
Chemspider ID:5543
EPA CompTox DB:DTXCID50209223
Plant Metabolite Hub(Pmhub):MS000019755

Calculated physicochemical properties (?):

Heavy Atoms: 29  
Rings: 4  
Aromatic Rings: 0  
Rotatable Bonds: 4  
van der Waals Molecular volume: 396.56 Å3 molecule-1  
Toplogical Polar Sufrace Area: 97.74 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 6  
logP: 3.13  
Molar Refractivity: 104.69  
Fraction sp3 Carbons: 0.74  
sp3 Carbons: 17  

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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