Metabolomics Structure Database

 
MW REGNO: 35234
Common Name:Adonitoxin
Systematic Name:3beta-(6-deoxy-alpha-L-mannopyranosyloxy)-14,16beta-dihydroxy-19-oxo-5beta-card-20(22)-enolide
RefMet Name:Adonitoxin
Synonyms:Adonitoxigenin 3-O-alpha-L-rhamnoside; Adonitoxin [PubChem Synonyms]
Exact Mass:
550.2778 (neutral)    Calculate m/z:
Formula:C29H42O10
InChIKey:ARANEVHRNOGYRH-BBNLJEPRSA-N
LIPID MAPS Category:Sterol Lipids [ST]
LIPID MAPS mainclass:Sterols [ST01]
LIPID MAPS subclass:Cardanolides and derivatives [ST0112]
SMILES:C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]1CC[C@@]2(C=O)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C4=CC(=O)OC4)[C@H](C[C@]32O)O)C1)O)O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:441838
LIPID MAPS ID:LMST01120020
CHEBI ID:28930
KEGG ID:C08843
Plant Metabolite Hub(Pmhub):MS000020233

Calculated physicochemical properties (?):

Heavy Atoms: 39  
Rings: 6  
Aromatic Rings: 0  
Rotatable Bonds: 4  
van der Waals Molecular volume: 516.08 Å3 molecule-1  
Toplogical Polar Sufrace Area: 167.12 Å2 molecule-1  
Hydrogen Bond Donors: 5  
Hydrogen Bond Acceptors: 10  
logP: 3.18  
Molar Refractivity: 139.31  
Fraction sp3 Carbons: 0.86  
sp3 Carbons: 25  

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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