Metabolomics Structure Database

 
MW REGNO: 35340
Common Name:Etiocholanedione
Systematic Name:5beta-androstane-3,17-dione
Synonyms: [PubChem Synonyms]
Exact Mass:
288.2089 (neutral)    Calculate m/z:
Formula:C19H28O2
InChIKey:RAJWOBJTTGJROA-QJISAEMRSA-N
LIPID MAPS Category:Sterol Lipids [ST]
LIPID MAPS mainclass:Steroids [ST02]
LIPID MAPS subclass:C19 steroids (androgens) and derivatives [ST0202]
Massbank MS spectra:View MS spectra
SMILES:C[C@]12CCC(=O)C[C@H]1CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@H]21
Studies:Available studies(via PubChem CID)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:440114
LIPID MAPS ID:LMST02020058
CHEBI ID:16985
HMDB ID:HMDB0003769
KEGG ID:C03772
Chemspider ID:389114
MetaCyc ID:5-BETA-ANDROSTANE-317-DIONE

Calculated physicochemical properties (?):

Heavy Atoms: 21  
Rings: 4  
Aromatic Rings: 0  
Rotatable Bonds: 0  
van der Waals Molecular volume: 300.12 Å3 molecule-1  
Toplogical Polar Sufrace Area: 34.14 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 2  
logP: 4.17  
Molar Refractivity: 81.74  
Fraction sp3 Carbons: 0.89  
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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