Metabolomics Structure Database

 
MW REGNO: 35411
Common Name:Allylestrenol
Systematic Name:19-norpregn-4-ene-20-yn-17beta-ol
RefMet Name:Allylestrenol
Synonyms: [PubChem Synonyms]
Exact Mass:
300.2453 (neutral)    Calculate m/z:
Formula:C21H32O
InChIKey:ATXHVCQZZJYMCF-XUDSTZEESA-N
LIPID MAPS Category:Sterol Lipids [ST]
LIPID MAPS mainclass:Steroids [ST02]
LIPID MAPS subclass:C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
SMILES:C=CC[C@@]1(CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@]12C)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:235905
LIPID MAPS ID:LMST02030125
CHEBI ID:31189
HMDB ID:HMDB0015500
KEGG ID:C12811
Chemspider ID:205855
EPA CompTox DB:DTXCID20209179

Calculated physicochemical properties (?):

Heavy Atoms: 22  
Rings: 4  
Aromatic Rings: 0  
Rotatable Bonds: 2  
van der Waals Molecular volume: 325.93 Å3 molecule-1  
Toplogical Polar Sufrace Area: 20.23 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 1  
logP: 5.54  
Molar Refractivity: 91.98  
Fraction sp3 Carbons: 0.81  
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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