Structure Database (LMSD)

Common Name
N-decanoyl histidine
Systematic Name
N-decanoyl-histidine
Synonyms
LM ID
LMFA08020293
Formula
C16H27N3O3
Exact Mass
Calculate m/z
309.205242
Sum Composition
NAHis 10:0
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)
BKVABDKAKQZLJF-AWEZNQCLSA-N
InChi (Click to copy)
InChI=1S/C16H27N3O3/c1-2-3-4-5-6-7-8-9-15(20)19-14(16(21)22)10-13-11-17-12-18-13/h11-12,14H,2-10H2,1H3,(H,17,18)(H,19,20)(H,21,22)/t14-/m0/s1
SMILES (Click to copy)
C1(N=CNC=1)C[C@]([H])(NC(CCCCCCCCC)=O)C(=O)O

Other Databases

PubChem CID
22804201

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 1
Aromatic Rings 1
Rotatable Bonds 12
Van der Waals Molecular Volume 310.91
Topological Polar Surface Area 95.08
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 2.79
Molar Refractivity 84.91

Admin

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