Metabolomics Structure Database

 
MW REGNO: 52993
Common Name:Barbinine
Systematic Name:(20-ethyl-7,8-dihydroxy-1alpha,6beta,16beta-trimethoxy-14-oxoaconitan-4-yl)methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
RefMet Name:Barbinine
Synonyms:Aconitan-14-one, 7,8-dihydroxy-20-ethyl-4-(((2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoyl)oxy)methyl)-1,6,16-trimethoxy-, (1-alpha,4(S),6-beta,16-beta)-; Barbinine [PubChem Synonyms]
Exact Mass:
666.3152 (neutral)    Calculate m/z:
Formula:C36H46N2O10
InChIKey:VBFGMIUWGBSAGV-UCFHPTPSSA-N
LIPID MAPS Category:Prenol Lipids
LIPID MAPS mainclass:Isoprenoids
LIPID MAPS subclass:C20 isoprenoids
SMILES:C[C@@H]1CC(=O)N(C1=O)c1ccccc1C(=O)OC[C@@]12CN(CC)C3[C@@]4([C@H]1[C@@H](OC)[C@@]3(O)[C@]1(O)C[C@@H](OC)[C@@H]3C[C@H]4[C@H]1C3=O)[C@@H](CC2)OC
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:441711
CHEBI ID:2992
KEGG ID:C08662
Plant Metabolite Hub(Pmhub):MS000020090

Calculated physicochemical properties (?):

Heavy Atoms: 48  
Rings: 8  
Aromatic Rings: 1  
Rotatable Bonds: 9  
van der Waals Molecular volume: 613.00 Å3 molecule-1  
Toplogical Polar Sufrace Area: 152.14 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 12  
logP: 4.16  
Molar Refractivity: 173.17  
Fraction sp3 Carbons: 0.72  
sp3 Carbons: 26  

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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