In-Silico Structure Database (LMISSD)

Common Name
PE(P-16:0/13:0)
Systematic Name
1-(1Z-hexadecenyl)-2-tridecanoyl-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02030008
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
633.473342
Formula
C34H68NO7P
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]
1-(1Z-alkenyl),2-acylglycerophosphoethanolamines [GP0203]

String Representations

InChiKey (Click to copy)
COFIRUCLLZJTFG-RAQPATMFSA-N
InChi (Click to copy)
InChI=1S/C34H68NO7P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-29-39-31-33(32-41-43(37,38)40-30-28-35)42-34(36)27-25-23-21-19-14-12-10-8-6-4-2/h26,29,33H,3-25,27-28,30-32,35H2,1-2H3,(H,37,38)/b29-26-/t33-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCCC)=O)CO/C=C\CCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 0
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 683.84
Topological Polar Surface Area 117.31
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 11.52
Molar Refractivity 180.25