Structure Database (LMSD)

Common Name
N-(9,12-octadecadienoyl)-glutamine
Systematic Name
N-(9Z,12Z-octadecadienoyl)-glutamine
Synonyms
LM ID
LMFA08020216
Formula
C23H40N2O4
Exact Mass
Calculate m/z
408.298808
Sum Composition
NAGln 18:2
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]
Amino fatty acids [FA0110]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Spodoptera exigua (#7107)
Insecta (#50557)
New fatty acid amides from regurgitant of Lepidopteran (Noctuidae, Geometridae) Caterpillars.,
Tetrahedron, 1999

String Representations

InChiKey (Click to copy)
HDRFYISWHFCNJB-GSNKCQISSA-N
InChi (Click to copy)
InChI=1S/C23H40N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)25-20(23(28)29)18-19-21(24)26/h6-7,9-10,20H,2-5,8,11-19H2,1H3,(H2,24,26)(H,25,27)(H,28,29)/b7-6-,10-9-/t20-/m0/s1
SMILES (Click to copy)
[C@]([H])(NC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(CCC(N)=O)C(O)=O

Other Databases

CHEBI ID
169822
PubChem CID
76970188

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 0
Aromatic Rings 0
Rotatable Bonds 19
Van der Waals Molecular Volume 450.42
Topological Polar Surface Area 109.49
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 4.92
Molar Refractivity 117.86

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Created at
-
Updated at
19th Feb 2024