Structure Database (LMSD)

Common Name
N-oleoyl methionine
Systematic Name
N-(9Z-octadecenoyl)-methionine
Synonyms
LM ID
LMFA08020110
Formula
C23H43NO3S
Exact Mass
Calculate m/z
413.296366
Sum Composition
NAMet 18:1
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]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Thia fatty acids [FA0113]

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)
ATFITIQQSWCPIQ-XPTLAUCJSA-N
InChi (Click to copy)
InChI=1S/C23H43NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)24-21(23(26)27)19-20-28-2/h10-11,21H,3-9,12-20H2,1-2H3,(H,24,25)(H,26,27)/b11-10-/t21-/m0/s1
SMILES (Click to copy)
C(SC)C[C@]([H])(NC(CCCCCCC/C=C\CCCCCCCC)=O)C(=O)O

Other Databases

CHEBI ID
165545
PubChem CID
6437024

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 0
Aromatic Rings 0
Rotatable Bonds 20
Van der Waals Molecular Volume 454.42
Topological Polar Surface Area 66.40
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 6.92
Molar Refractivity 123.02

Admin

Created at
-
Updated at
19th Feb 2024