Metabolomics Structure Database

 
MW REGNO: 94410
Common Name:Myxalamid A
Systematic Name:(2E,4E,6Z,8E,10E,12R,13R,14E,16S)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethyloctadeca-2,4,6,8,10,14-hexaenamide
Synonyms: [PubChem Synonyms]
Exact Mass:
415.3086 (neutral)    Calculate m/z:
Formula:C26H41NO3
InChIKey:GDEZZTBHSFKRJN-CCICZWJZSA-N
ClassyFire superclass:Lipids and lipid-like molecules
ClassyFire class:Prenol lipids [C0000259]
ClassyFire subclass:Monoterpenoids [C0001549]
ClassyFire direct parent:Acyclic monoterpenoids
NP-MRD NMR spectra:View NMR spectra
SMILES:CC[C@H](C)/C=C(C)/[C@@H]([C@H](C)/C=C(C)/C=C/C=CC=CC=C(/C)C(=O)N[C@@H](C)CO)O
Studies:Available studies(via PubChem CID)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:6440913
Natural Products Atlas ID:NPA024872
NP-MRD ID(NMR):NP0021843
Plant Metabolite Hub(Pmhub):MS000022881

Calculated physicochemical properties (?):

Heavy Atoms: 30  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 12  
van der Waals Molecular volume: 477.25 Å3 molecule-1  
Toplogical Polar Sufrace Area: 69.56 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 4  
logP: 5.89  
Molar Refractivity: 129.52  
Fraction sp3 Carbons: 0.5  
sp3 Carbons: 13  

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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