Metabolomics Structure Database

 
MW REGNO: 28255
Common Name:Elephantopin
Systematic Name:[(1R,3R,5R,6S,10R,11S)-3-methyl-9-methylidene-8,14-dioxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] 2-methylprop-2-enoate
RefMet Name:Elephantopin
Synonyms: [PubChem Synonyms]
Exact Mass:
360.1209 (neutral)    Calculate m/z:
Formula:C19H20O7
InChIKey:WIQOUTANBFOBPB-KIVXNUBRSA-N
LIPID MAPS Category:Prenol Lipids [PR]
LIPID MAPS mainclass:Isoprenoids [PR01]
LIPID MAPS subclass:C15 isoprenoids (sesquiterpenes) [PR0103]
LIPID MAPS level4class:Germacrane sesquiterpenoids [LMPR010309]
SMILES:C=C(C)C(=O)O[C@H]1CC2=C[C@@H](C[C@]3(C)[C@@H]([C@@H]4[C@@H]1C(=C)C(=O)O4)O3)OC2=O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:442206
LIPID MAPS ID:LMPR0103090004
CHEBI ID:4773
KEGG ID:C09403
Plant Metabolite Hub(Pmhub):MS000020686

Calculated physicochemical properties (?):

Heavy Atoms: 26  
Rings: 4  
Aromatic Rings: 0  
Rotatable Bonds: 3  
van der Waals Molecular volume: 333.51 Å3 molecule-1  
Toplogical Polar Sufrace Area: 95.57 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 7  
logP: 2.81  
Molar Refractivity: 90.24  
Fraction sp3 Carbons: 0.53  
sp3 Carbons: 10  

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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