Metabolomics Structure Database

 
MW REGNO: 63447
Common Name:Enniatin B4
Systematic Name:(3S,6R,9S,12R,15S,18R)-3-isobutyl-6,9,12,15,18-pentaisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
RefMet Name:Enniatin B4
Synonyms:enniatin D [PubChem Synonyms]
Exact Mass:
653.4251 (neutral)    Calculate m/z:
Formula:C34H59N3O9
InChIKey:PKDCQKBQAKLZBD-SCUYQTRWSA-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:Cyclic depsipeptides [C0001994]
SMILES:CC(C)C[C@@H]1C(=O)O[C@@H](C(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)O[C@@H](C(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)O[C@@H](C(C)C)C(=O)N1C
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:3010886
CHEBI ID:64650

Calculated physicochemical properties (?):

Heavy Atoms: 46  
Rings: 1  
Aromatic Rings: 0  
Rotatable Bonds: 7  
van der Waals Molecular volume: 680.67 Å3 molecule-1  
Toplogical Polar Sufrace Area: 146.04 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 12  
logP: 5.26  
Molar Refractivity: 176.03  
Fraction sp3 Carbons: 0.82  
sp3 Carbons: 28  

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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