Structure Database (LMSD)

Common Name
N-stearoyl histidine
Systematic Name
N-octadecanoyl-histidine
Synonyms
LM ID
LMFA08020135
Formula
C24H43N3O3
Exact Mass
Calculate m/z
421.330442
Sum Composition
NAHis 18:0
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)
FGJOQQQRZNFKBP-QFIPXVFZSA-N
InChi (Click to copy)
InChI=1S/C24H43N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28)27-22(24(29)30)18-21-19-25-20-26-21/h19-20,22H,2-18H2,1H3,(H,25,26)(H,27,28)(H,29,30)/t22-/m0/s1
SMILES (Click to copy)
C1(N=CNC=1)C[C@]([H])(NC(CCCCCCCCCCCCCCCCC)=O)C(=O)O

Other Databases

CHEBI ID
165569
PubChem CID
152252

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 1
Aromatic Rings 1
Rotatable Bonds 20
Van der Waals Molecular Volume 449.31
Topological Polar Surface Area 95.08
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 5.91
Molar Refractivity 121.85

Admin

Created at
-
Updated at
20th Feb 2024