Structure Database (LMSD)

Common Name
N-palmitoyl alanine
Systematic Name
N-hexadecanoyl-alanine
Synonyms
LM ID
LMFA08020123
Formula
C19H37NO3
Exact Mass
Calculate m/z
327.277344
Sum Composition
NAAla 16:0
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
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)
NRBFOSKZAWRBJI-KRWDZBQOSA-N
InChi (Click to copy)
InChI=1S/C19H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21)20-17(2)19(22)23/h17H,3-16H2,1-2H3,(H,20,21)(H,22,23)/t17-/m0/s1
SMILES (Click to copy)
C[C@]([H])(NC(CCCCCCCCCCCCCCC)=O)C(=O)O

Other Databases

CHEBI ID
165549
PubChem CID
14961184

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 369.35
Topological Polar Surface Area 66.40
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 5.34
Molar Refractivity 96.06

Admin

Created at
-
Updated at
19th Feb 2024