In-Silico Structure Database (LMISSD)

Common Name
PE(20:5(5Z,8Z,11Z,14Z,17Z)/18:0)
Systematic Name
1-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-2-octadecanoyl-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02010973
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
765.530857
Formula
C43H76NO8P
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)
ZAVFAQIEEDHGRI-JVYSIHAYSA-N
InChi (Click to copy)
InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,41H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,19-17-,23-22-,29-27-/t41-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCCCCCCCC)=O)COC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 0
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 835.13
Topological Polar Surface Area 134.38
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 13.31
Molar Refractivity 221.81