In-Silico Structure Database (LMISSD)

Common Name
PE(17:2(9Z,12Z)/18:0)
Systematic Name
1-(9Z,12Z-heptadecadienoyl)-2-octadecanoyl-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02010601
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
729.530857
Formula
C40H76NO8P
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)
GZDICXOJOJMERQ-URBYTNCHSA-N
InChi (Click to copy)
InChI=1S/C40H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,16,18,38H,3-9,11,13-15,17,19-37,41H2,1-2H3,(H,44,45)/b12-10-,18-16-/t38-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\C/C=C\CCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 0
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 791.15
Topological Polar Surface Area 134.38
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 12.81
Molar Refractivity 208.24