In-Silico Structure Database (LMISSD)

Common Name
PE(18:3(6Z,9Z,12Z)/18:4(6Z,9Z,12Z,15Z))
Systematic Name
1-(6Z,9Z,12Z-octadecatrienoyl)-2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02010695
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
733.468257
Formula
C41H68NO8P
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)
LANJUVSPBFVKFF-WMODLPBSSA-N
InChi (Click to copy)
InChI=1S/C41H68NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,23-26,39H,3-5,7,9-10,15-16,21-22,27-38,42H2,1-2H3,(H,45,46)/b8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-/t39-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 0
Aromatic Rings 0
Rotatable Bonds 36
Van der Waals Molecular Volume 795.25
Topological Polar Surface Area 134.38
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 12.08
Molar Refractivity 212.39