In-Silico Structure Database (LMISSD)

Common Name
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/17:0)
Systematic Name
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-2-heptadecanoyl-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02011139
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
777.530857
Formula
C44H76NO8P
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)
GZRUAXUKAMLJMQ-DTHWWHSHSA-N
InChi (Click to copy)
InChI=1S/C44H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45)53-44(47)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25-26,30,32,42H,3-4,6,8-10,12,14-16,18,20,23-24,27-29,31,33-41,45H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,22-21-,26-25-,32-30-/t42-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCCCCCCC)=O)COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 0
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 849.79
Topological Polar Surface Area 134.38
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 13.48
Molar Refractivity 226.34