In-Silico Structure Database (LMISSD)

Common Name
PE(18:2(9Z,12Z)/12:0)
Systematic Name
1-(9Z,12Z-octadecadienoyl)-2-dodecanoyl-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02010653
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
659.452607
Formula
C35H66NO8P
Predict MS/MS spectrum (Neg. Mode)
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MDLMOL SDF CSV TSV PNG
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoethanolamines [GP02]
Diacylglycerophosphoethanolamines [GP0201]

String Representations

InChiKey (Click to copy)
ZBXMPECKIUYWLS-FLUNPBKGSA-N
InChi (Click to copy)
InChI=1S/C35H66NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-34(37)41-31-33(32-43-45(39,40)42-30-29-36)44-35(38)28-26-24-22-19-12-10-8-6-4-2/h11,13,15-16,33H,3-10,12,14,17-32,36H2,1-2H3,(H,39,40)/b13-11-,16-15-/t33-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCC)=O)COC(CCCCCCC/C=C\C/C=C\CCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 0
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 704.65
Topological Polar Surface Area 134.38
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 10.86
Molar Refractivity 185.16