Metabolomics Structure Database

 
MW REGNO: 68275
Common Name:Argiotoxin 659
Systematic Name:(2S)-N-[5-[3-[3-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]propylamino]propylamino]pentyl]-2-[[2-(4-hydroxy-1H-indol-3-yl)acetyl]amino]butanediamide
RefMet Name:Argiotoxin 659
Synonyms:Argiopinine 3; Argiopinin 3; AC1L4TRM [PubChem Synonyms]
Exact Mass:
659.4231 (neutral)    Calculate m/z:
Formula:C31H53N11O5
InChIKey:ONYMEUPDKAAGRV-UPVQGACJSA-N
ClassyFire superclass:Organic acids and derivatives [C0000264]
ClassyFire class:Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:Asparagine and derivatives [C0004312]
SMILES:NC(N)=NCCC[C@@H](N)C(=O)NCCCNCCCNCCCCCNC(=O)[C@@H](CC(N)=O)NC(=O)Cc1c[nH]c2cccc(O)c12
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:163874
CHEBI ID:34542
KEGG ID:C13929
Plant Metabolite Hub(Pmhub):MS000023469

Calculated physicochemical properties (?):

Heavy Atoms: 47  
Rings: 2  
Aromatic Rings: 2  
Rotatable Bonds: 25  
van der Waals Molecular volume: 639.53 Å3 molecule-1  
Toplogical Polar Sufrace Area: 280.89 Å2 molecule-1  
Hydrogen Bond Donors: 11  
Hydrogen Bond Acceptors: 6  
logP: 0.93  
Molar Refractivity: 186.53  
Fraction sp3 Carbons: 0.58  
sp3 Carbons: 18  

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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