Metabolomics Structure Database

 
MW REGNO: 35341
Common Name:Etiocholanolone
Systematic Name:3alpha-hydroxy-5beta-androstan-17-one
RefMet Name:Etiocholanolone
Synonyms: [PubChem Synonyms]
Exact Mass:
290.2246 (neutral)    Calculate m/z:
Formula:C19H30O2
InChIKey:QGXBDMJGAMFCBF-BNSUEQOYSA-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
NP-MRD NMR spectra:View NMR spectra
SMILES:C[C@]12CC[C@H](C[C@H]1CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@H]21)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:5880
LIPID MAPS ID:LMST02020059
CHEBI ID:28195
HMDB ID:HMDB0000490
KEGG ID:C04373
Chemspider ID:5669
METLIN ID:5477
NP-MRD ID(NMR):NP0000565

Calculated physicochemical properties (?):

Heavy Atoms: 21  
Rings: 4  
Aromatic Rings: 0  
Rotatable Bonds: 0  
van der Waals Molecular volume: 302.76 Å3 molecule-1  
Toplogical Polar Sufrace Area: 37.30 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 2  
logP: 4.25  
Molar Refractivity: 83.25  
Fraction sp3 Carbons: 0.95  
sp3 Carbons: 18  

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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