Structure Database (LMSD)

Common Name
N-stearoyl glutamic acid
Systematic Name
N-octadecanoyl-glutamic acid
Synonyms
LM ID
LMFA08020090
Formula
C23H43NO5
Exact Mass
Calculate m/z
413.314124
Sum Composition
NAGlu 18:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
ATFFFUXLAJBBDE-FQEVSTJZSA-N
InChi (Click to copy)
InChI=1S/C23H43NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(23(28)29)18-19-22(26)27/h20H,2-19H2,1H3,(H,24,25)(H,26,27)(H,28,29)/t20-/m0/s1
SMILES (Click to copy)
OC(=O)CC[C@]([H])(NC(CCCCCCCCCCCCCCCCC)=O)C(=O)O

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

Other Databases

CHEBI ID
165566
PubChem CID
94481

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 0
Aromatic Rings 0
Rotatable Bonds 21
Van der Waals Molecular Volume 453.49
Topological Polar Surface Area 103.70
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 5.97
Molar Refractivity 116.49

Admin

Created at
-
Updated at
19th Feb 2024