Structure Database (LMSD)

Common Name
N-hexanoyl histidine
Systematic Name
N-hexanoyl-histidine
Synonyms
LM ID
LMFA08020295
Formula
C12H19N3O3
Exact Mass
Calculate m/z
253.142642
Sum Composition
NAHis 6:0
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty amides [FA08]
N-acyl amino acids [FA0805]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Legionella pneumophila (#446)
Gammaproteobacteria (#1236)
Acyl Histidines: New N-Acyl Amides from Legionella pneumophila.,
ChemBioChem, 2017
Pubmed ID: 28116768

String Representations

InChiKey (Click to copy)
ORIZVAWRQXIOEB-JTQLQIEISA-N
InChi (Click to copy)
InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h7-8,10H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t10-/m0/s1
SMILES (Click to copy)
C1(N=CNC=1)C[C@]([H])(NC(CCCCC)=O)C(=O)O

Other Databases

PubChem CID
22804202

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 1
Aromatic Rings 1
Rotatable Bonds 8
Van der Waals Molecular Volume 241.71
Topological Polar Surface Area 95.08
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 1.23
Molar Refractivity 66.44

Admin

Created at
16th Nov 2020
Updated at
19th Feb 2024