Metabolomics Structure Database

 
MW REGNO: 35441
Common Name:Pregnan-21-al
Systematic Name:pregnan-21-al
RefMet Name:Pregnan-21-al
Synonyms:Pregnan-21-al; pregnan-21-al [PubChem Synonyms]
Exact Mass:
302.2610 (neutral)    Calculate m/z:
Formula:C21H34O
InChIKey:UJWPMRYSXHLYMB-XFNFOBRPSA-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[C@]12CCCCC1CC[C@H]1[C@@H]3CC[C@H](CC=O)[C@@]3(C)CC[C@H]21
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:5459943
LIPID MAPS ID:LMST02030162
CHEBI ID:17934
KEGG ID:C00891
Plant Metabolite Hub(Pmhub):MS000017009

Calculated physicochemical properties (?):

Heavy Atoms: 22  
Rings: 4  
Aromatic Rings: 0  
Rotatable Bonds: 2  
van der Waals Molecular volume: 328.57 Å3 molecule-1  
Toplogical Polar Sufrace Area: 17.07 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 1  
logP: 5.62  
Molar Refractivity: 90.52  
Fraction sp3 Carbons: 0.95  
sp3 Carbons: 20  

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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