In-Silico Structure Database (LMISSD)

Common Name
PE(18:0/16:1(9Z))
Systematic Name
1-octadecanoyl-2-(9Z-hexadecenoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02011204
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
717.530857
Formula
C39H76NO8P
Predict MS/MS spectrum (Neg. Mode)
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MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoethanolamines [GP02]
Diacylglycerophosphoethanolamines [GP0201]

String Representations

InChiKey (Click to copy)
XQWOAWVAWAXMKM-UHGNNPBBSA-N
InChi (Click to copy)
InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16,37H,3-13,15,17-36,40H2,1-2H3,(H,43,44)/b16-14-/t37-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCC/C=C\CCCCCC)=O)COC(CCCCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 0
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 776.49
Topological Polar Surface Area 134.38
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 12.65
Molar Refractivity 203.72