In-Silico Structure Database (LMISSD)

Common Name
PE(O-16:0/20:2(11Z,14Z))
Systematic Name
1-hexadecyl-2-(11Z,14Z-eicosadienoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02020033
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
729.567242
Formula
C41H80NO7P
Predict MS/MS spectrum (Neg. Mode)
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoethanolamines [GP02]
1-alkyl,2-acylglycerophosphoethanolamines [GP0202]

String Representations

InChiKey (Click to copy)
GFAYWXNEECEYKJ-YIHXYWFXSA-N
InChi (Click to copy)
InChI=1S/C41H80NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,40H,3-10,12,14-16,18,20-39,42H2,1-2H3,(H,44,45)/b13-11-,19-17-/t40-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)COCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 0
Aromatic Rings 0
Rotatable Bonds 41
Van der Waals Molecular Volume 802.30
Topological Polar Surface Area 117.31
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 13.96
Molar Refractivity 213.21