In-Silico Structure Database (LMISSD)

Common Name
PE(18:2(9Z,12Z)/14:0)
Systematic Name
1-(9Z,12Z-octadecadienoyl)-2-tetradecanoyl-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02010655
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
687.483907
Formula
C37H70NO8P
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)
SQDQUZAJRQWDMA-AOGVJQIJSA-N
InChi (Click to copy)
InChI=1S/C37H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-19-14-12-10-8-6-4-2/h11,13,16-17,35H,3-10,12,14-15,18-34,38H2,1-2H3,(H,41,42)/b13-11-,17-16-/t35-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\C/C=C\CCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 0
Aromatic Rings 0
Rotatable Bonds 37
Van der Waals Molecular Volume 739.25
Topological Polar Surface Area 134.38
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 11.64
Molar Refractivity 194.39