In-Silico Structure Database (LMISSD)

Common Name
PE(O-20:0/16:0)
Systematic Name
1-eicosyl-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02020091
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
733.598542
Formula
C41H84NO7P
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)
DDRKKKOHVCZDII-RRHRGVEJSA-N
InChi (Click to copy)
InChI=1S/C41H84NO7P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h40H,3-39,42H2,1-2H3,(H,44,45)/t40-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCCCCCC)=O)COCCCCCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 0
Aromatic Rings 0
Rotatable Bonds 43
Van der Waals Molecular Volume 807.58
Topological Polar Surface Area 117.31
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 14.41
Molar Refractivity 213.40