In-Silico Structure Database (LMISSD)

Common Name
PE(18:2(9Z,12Z)/20:3(8Z,11Z,14Z))
Systematic Name
1-(9Z,12Z-octadecadienoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02010672
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
765.530857
Formula
C43H76NO8P
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)
HDZVRBPBPCZCJG-XOSPZYHZSA-N
InChi (Click to copy)
InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-22,24,41H,3-10,15-16,20,23,25-40,44H2,1-2H3,(H,47,48)/b13-11-,14-12-,19-17-,21-18-,24-22-/t41-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCC/C=C\C/C=C\CCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 0
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 835.13
Topological Polar Surface Area 134.38
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 13.31
Molar Refractivity 221.81