In-Silico Structure Database (LMISSD)

Common Name
PE(16:1(9Z)/18:3(6Z,9Z,12Z))
Systematic Name
1-(9Z-hexadecenoyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02010525
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
711.483907
Formula
C39H70NO8P
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)
CRCZSKWCCXJFQN-GNQAMOAJSA-N
InChi (Click to copy)
InChI=1S/C39H70NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13-14,16-18,22,24,37H,3-10,12,15,19-21,23,25-36,40H2,1-2H3,(H,43,44)/b13-11-,16-14-,18-17-,24-22-/t37-/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(CCCCCCC/C=C\CCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 0
Aromatic Rings 0
Rotatable Bonds 37
Van der Waals Molecular Volume 768.57
Topological Polar Surface Area 134.38
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 11.98
Molar Refractivity 203.44