In-Silico Structure Database (LMISSD)

Common Name
PE(13:0/22:0)
Systematic Name
1-tridecanoyl-2-docosanoyl-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02010401
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
733.562157
Formula
C40H80NO8P
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)
LORCWCAFWLIZGE-KXQOOQHDSA-N
InChi (Click to copy)
InChI=1S/C40H80NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-14-12-10-8-6-4-2/h38H,3-37,41H2,1-2H3,(H,44,45)/t38-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 0
Aromatic Rings 0
Rotatable Bonds 42
Van der Waals Molecular Volume 796.43
Topological Polar Surface Area 134.38
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 13.26
Molar Refractivity 208.43