In-Silico Structure Database (LMISSD)

Common Name
PE(17:0/18:3(6Z,9Z,12Z))
Systematic Name
1-heptadecanoyl-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02010547
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
727.515207
Formula
C40H74NO8P
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)
RGHGJBRSBNMAPN-CXXNIDJASA-N
InChi (Click to copy)
InChI=1S/C40H74NO8P/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/h11,13,17,19,23,25,38H,3-10,12,14-16,18,20-22,24,26-37,41H2,1-2H3,(H,44,45)/b13-11-,19-17-,25-23-/t38-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 0
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 788.51
Topological Polar Surface Area 134.38
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 12.59
Molar Refractivity 208.15