In-Silico Structure Database (LMISSD)

Common Name
PE(P-20:0/19:0)
Systematic Name
1-(1Z-eicosenyl)-2-nonadecanoyl-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02030079
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
773.629842
Formula
C44H88NO7P
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]
1-(1Z-alkenyl),2-acylglycerophosphoethanolamines [GP0203]

String Representations

InChiKey (Click to copy)
UQRYYNAEAAXFSI-PHHYKNGOSA-N
InChi (Click to copy)
InChI=1S/C44H88NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45)52-44(46)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h36,39,43H,3-35,37-38,40-42,45H2,1-2H3,(H,47,48)/b39-36-/t43-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCCCCCCCCC)=O)CO/C=C\CCCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 0
Aromatic Rings 0
Rotatable Bonds 45
Van der Waals Molecular Volume 856.84
Topological Polar Surface Area 117.31
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 15.42
Molar Refractivity 226.42