In-Silico Structure Database (LMISSD)

Common Name
PE(P-18:0/17:2(9Z,12Z))
Systematic Name
1-(1Z-octadecenyl)-2-(9Z,12Z-heptadecadienoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02030044
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
713.535942
Formula
C40H76NO7P
Predict MS/MS spectrum (Neg. Mode)
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoethanolamines [GP02]
1-(1Z-alkenyl),2-acylglycerophosphoethanolamines [GP0203]

String Representations

InChiKey (Click to copy)
KHEJHICSBLHKMM-IDRCJRPDSA-N
InChi (Click to copy)
InChI=1S/C40H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41)48-40(42)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h10,12,16,18,32,35,39H,3-9,11,13-15,17,19-31,33-34,36-38,41H2,1-2H3,(H,43,44)/b12-10-,18-16-,35-32-/t39-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)CO/C=C\CCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 0
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 782.36
Topological Polar Surface Area 117.31
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 13.41
Molar Refractivity 207.76