Metabolomics Structure Database

 
MW REGNO: 70384
Common Name:Brunfelsamidine
Systematic Name:pyrrol-3-ylidenemethanediamine
RefMet Name:Brunfelsamidine
Synonyms:AC1NQYW1; C10133; SureCN4974141; pyrrol-3-ylidenemethanediamine [PubChem Synonyms]
Exact Mass:
109.0640 (neutral)    Calculate m/z:
Formula:C5H7N3
InChIKey:QLILMARGWDFNHA-UHFFFAOYSA-N
ClassyFire superclass:Organic oxygen compounds [C0004603]
ClassyFire class:Organooxygen compounds [C0000323]
ClassyFire subclass:Ketene acetals [C0001168]
ClassyFire direct parent:Ketene acetals [C0001168]
SMILES:C1=CN=CC1=C(N)N
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:176662
CHEBI ID:3195
KEGG ID:C10133
Plant Metabolite Hub(Pmhub):MS000021408

Calculated physicochemical properties (?):

Heavy Atoms: 8  
Rings: 1  
Aromatic Rings: 0  
Rotatable Bonds: 0  
van der Waals Molecular volume: 107.78 Å3 molecule-1  
Toplogical Polar Sufrace Area: 64.40 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 1  
logP: -0.29  
Molar Refractivity: 33.03  
Fraction sp3 Carbons: 0.00  
sp3 Carbons: 0  

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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