Metabolomics Structure Database

 
MW REGNO: 50500
Common Name:N-acetyl-L-histidine
Systematic Name:N(2)-acetyl-L-histidine
RefMet Name:N-Acetylhistidine
Synonyms:N-Acetylhistidine; N-Hydroxy-aabp [PubChem Synonyms]
Exact Mass:
197.0800 (neutral)    Calculate m/z:
Formula:C8H11N3O3
InChIKey:KBOJOGQFRVVWBH-ZETCQYMHSA-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:Histidine and derivatives [C0004311]
Massbank MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:75619
CHEBI ID:16437
HMDB ID:HMDB0032055
KEGG ID:C02997
NP-MRD ID(NMR):NP0002863
Plant Metabolite Hub(Pmhub):MS000007676

Calculated physicochemical properties (?):

Heavy Atoms: 14  
Rings: 1  
Aromatic Rings: 1  
Rotatable Bonds: 4  
van der Waals Molecular volume: 172.51 Å3 molecule-1  
Toplogical Polar Sufrace Area: 95.08 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 4  
logP: -0.33  
Molar Refractivity: 47.98  
Fraction sp3 Carbons: 0.38  
sp3 Carbons: 3  

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

  logo