Structure Database (LMSD)

OH O H N H O HO
Common Name
N-palmitoyl threonine
Systematic Name
N-hexadecanoyl-threonine
Synonyms
LM ID
LMFA08020107
Formula
C20H39NO4
Exact Mass
Calculate m/z
357.287909
Sum Composition
NAThr 16L0
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]
Fatty Acids and Conjugates [FA01]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
JOIXCEREMHWULC-MJGOQNOKSA-N
InChi (Click to copy)
InChI=1S/C20H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(23)21-19(17(2)22)20(24)25/h17,19,22H,3-16H2,1-2H3,(H,21,23)(H,24,25)/t17-,19+/m1/s1
SMILES (Click to copy)
C[C@@H](O)[C@]([H])(NC(CCCCCCCCCCCCCCC)=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
165559
PubChem CID
14239842

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 0
Aromatic Rings 0
Rotatable Bonds 17
Van der Waals Molecular Volume 395.44
Topological Polar Surface Area 86.63
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 4.99
Molar Refractivity 102.58

Admin

Created at
-
Updated at
19th Feb 2024