Structure Database (LMSD)

Common Name
N-palmitoyl histidine
Systematic Name
N-hexadecanoyl-histidine
Synonyms
LM ID
LMFA08020132
Formula
C22H39N3O3
Exact Mass
Calculate m/z
393.299142
Sum Composition
NAHis 16:0
Status
Active
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
Rattus norvegicus (#10116)
Mammalia (#40674)
Identification of endogenous acyl amino acids based on a targeted lipidomics approach.,
J Lipid Res, 2010
Pubmed ID: 19584404

String Representations

InChiKey (Click to copy)
XHUZOURAPKCNRA-FQEVSTJZSA-N
InChi (Click to copy)
InChI=1S/C22H39N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(26)25-20(22(27)28)16-19-17-23-18-24-19/h17-18,20H,2-16H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t20-/m0/s1
SMILES (Click to copy)
C1(N=CNC=1)C[C@]([H])(NC(CCCCCCCCCCCCCCC)=O)C(=O)O

Other Databases

CHEBI ID
165553
PubChem CID
52922076

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 1
Aromatic Rings 1
Rotatable Bonds 18
Van der Waals Molecular Volume 414.71
Topological Polar Surface Area 95.08
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 5.13
Molar Refractivity 112.61

Admin

Created at
-
Updated at
20th Feb 2024