Structure Database (LMSD)

Common Name
N-stearoyl alanine
Systematic Name
N-octadecanoyl-alanine
Synonyms
LM ID
LMFA08020125
Formula
C21H41NO3
Exact Mass
Calculate m/z
355.308644
Sum Composition
NAAla 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)
UYZIMGIUGBXMOC-IBGZPJMESA-N
InChi (Click to copy)
InChI=1S/C21H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22-19(2)21(24)25/h19H,3-18H2,1-2H3,(H,22,23)(H,24,25)/t19-/m0/s1
SMILES (Click to copy)
C[C@]([H])(NC(CCCCCCCCCCCCCCCCC)=O)C(=O)O

Other Databases

CHEBI ID
165563
PubChem CID
14210831

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 0
Aromatic Rings 0
Rotatable Bonds 18
Van der Waals Molecular Volume 403.95
Topological Polar Surface Area 66.40
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 6.12
Molar Refractivity 105.30

Admin

Created at
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Updated at
19th Feb 2024