In-Silico Structure Database (LMISSD)

Common Name
PE(17:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-(9Z,12Z-heptadecadienoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02010620
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
773.499557
Formula
C44H72NO8P
Predict MS/MS spectrum (Neg. Mode)
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoethanolamines [GP02]
Diacylglycerophosphoethanolamines [GP0201]

String Representations

InChiKey (Click to copy)
UQJRRXOEJKMGJQ-NIFAQFKRSA-N
InChi (Click to copy)
InChI=1S/C44H72NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,10-13,16-19,21-22,25,27,31,33,42H,3-4,6,8-9,14-15,20,23-24,26,28-30,32,34-41,45H2,1-2H3,(H,48,49)/b7-5-,12-10-,13-11-,18-16-,19-17-,22-21-,27-25-,33-31-/t42-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCC/C=C\C/C=C\CCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 0
Aromatic Rings 0
Rotatable Bonds 38
Van der Waals Molecular Volume 844.51
Topological Polar Surface Area 134.38
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 13.03
Molar Refractivity 226.15