In-Silico Structure Database (LMISSD)

Common Name
PE(O-20:0/15:0)
Systematic Name
1-eicosyl-2-pentadecanoyl-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02020065
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
719.582892
Formula
C40H82NO7P
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-alkyl,2-acylglycerophosphoethanolamines [GP0202]

String Representations

InChiKey (Click to copy)
CKGVEHXGLCNBHM-LDLOPFEMSA-N
InChi (Click to copy)
InChI=1S/C40H82NO7P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41)48-40(42)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h39H,3-38,41H2,1-2H3,(H,43,44)/t39-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCCCCC)=O)COCCCCCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 0
Aromatic Rings 0
Rotatable Bonds 42
Van der Waals Molecular Volume 790.28
Topological Polar Surface Area 117.31
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 14.02
Molar Refractivity 208.78