In-Silico Structure Database (LMISSD)

Common Name
PE(15:0/20:5(5Z,8Z,11Z,14Z,17Z))
Systematic Name
1-pentadecanoyl-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02010468
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
723.483907
Formula
C40H70NO8P
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)
RAJRALIPDBBWPS-ISMOQHFASA-N
InChi (Click to copy)
InChI=1S/C40H70NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,25,27,38H,3-4,6,8-10,12,14-16,19,22-24,26,28-37,41H2,1-2H3,(H,44,45)/b7-5-,13-11-,18-17-,21-20-,27-25-/t38-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 0
Aromatic Rings 0
Rotatable Bonds 37
Van der Waals Molecular Volume 783.23
Topological Polar Surface Area 134.38
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 12.14
Molar Refractivity 207.96