In-Silico Structure Database (LMISSD)

Common Name
PE(14:1(9Z)/16:0)
Systematic Name
1-(9Z-tetradecenoyl)-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02010427
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
661.468257
Formula
C35H68NO8P
Predict MS/MS spectrum (Neg. Mode)
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MDLMOL SDF CSV TSV PNG
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Main

Classification

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

String Representations

InChiKey (Click to copy)
IXIBEFBSXYIWMP-ALMVXPMNSA-N
InChi (Click to copy)
InChI=1S/C35H68NO8P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-35(38)44-33(32-43-45(39,40)42-30-29-36)31-41-34(37)27-25-23-21-19-17-14-12-10-8-6-4-2/h10,12,33H,3-9,11,13-32,36H2,1-2H3,(H,39,40)/b12-10-/t33-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 0
Aromatic Rings 0
Rotatable Bonds 36
Van der Waals Molecular Volume 707.29
Topological Polar Surface Area 134.38
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 11.09
Molar Refractivity 185.25