Structure Database (LMSD)

Common Name
N-(17-hydroxy-9,12-octadecadienoyl)-glutamine
Systematic Name
N-(17-hydroxy-9Z,12Z-octadecadienoyl)-glutamine
Synonyms
LM ID
LMFA08020215
Formula
Exact Mass
Calculate m/z
424.293723
Sum Composition
Status
Active

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Epirrita autumnata (#201501)
Insecta (#50557)
New fatty acid amides from regurgitant of Lepidopteran (Noctuidae, Geometridae) Caterpillars,
Tetrahedron, 1999

String Representations

InChiKey (Click to copy)
JPDHHIDMPUIHBY-YHIZTDPQSA-N
InChi (Click to copy)
InChI=1S/C23H40N2O5/c1-19(26)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-22(28)25-20(23(29)30)17-18-21(24)27/h2-3,7,9,19-20,26H,4-6,8,10-18H2,1H3,(H2,24,27)(H,25,28)(H,29,30)/b3-2-,9-7-/t19?,20-/m0/s1
SMILES (Click to copy)
[C@@]([H])(CCC(N)=O)(NC(=O)CCCCCCC/C=C\C/C=C\CCCC(O)C)C(O)=O

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 0
Aromatic Rings 0
Rotatable Bonds 19
Van der Waals Molecular Volume 459.21
Topological Polar Surface Area 129.72
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 4.18
Molar Refractivity 119.77

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Created at
-
Updated at
19th Feb 2024