Metabolomics Structure Database

 
MW REGNO: 62209
Common Name:Soyasapogenol E
Systematic Name:(3beta)-3,24-dihydroxyolean-12-en-22-one
RefMet Name:Soyasapogenol E
Synonyms:soyasapogenol E; soyasapogenol-E [PubChem Synonyms]
Exact Mass:
456.3603 (neutral)    Calculate m/z:
Formula:C30H48O3
InChIKey:FNRBOAGVUNHDIL-LMZUXBMISA-N
LIPID MAPS Category:Prenol Lipids
LIPID MAPS mainclass:Isoprenoids
LIPID MAPS subclass:C30 isoprenoids
SMILES:CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@@H]([C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)C(=O)C1)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:13632872
CHEBI ID:62444
HMDB ID:HMDB0034652
KEGG ID:C17420
MetaCyc ID:CPD-9482
Plant Metabolite Hub(Pmhub):MS000025784

Calculated physicochemical properties (?):

Heavy Atoms: 33  
Rings: 5  
Aromatic Rings: 0  
Rotatable Bonds: 1  
van der Waals Molecular volume: 486.85 Å3 molecule-1  
Toplogical Polar Sufrace Area: 57.53 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 3  
logP: 6.89  
Molar Refractivity: 133.52  
Fraction sp3 Carbons: 0.90  
sp3 Carbons: 27  

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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