In-Silico Structure Database (LMISSD)

Common Name
PE(17:0/20:5(5Z,8Z,11Z,14Z,17Z))
Systematic Name
1-heptadecanoyl-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02010555
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
751.515207
Formula
C42H74NO8P
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)
YRRQJTQXWQBPQK-NQLOODGKSA-N
InChi (Click to copy)
InChI=1S/C42H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21,23,27,29,40H,3-4,6,8-10,12,14-16,18,20,22,24-26,28,30-39,43H2,1-2H3,(H,46,47)/b7-5-,13-11-,19-17-,23-21-,29-27-/t40-/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(CCCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 0
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 817.83
Topological Polar Surface Area 134.38
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 12.92
Molar Refractivity 217.20