In-Silico Structure Database (LMISSD)

Common Name
PE(O-20:0/17:0)
Systematic Name
1-eicosyl-2-heptadecanoyl-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02020068
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
747.614192
Formula
C42H86NO7P
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)
WMJCFHRUTLQKLD-VQJSHJPSSA-N
InChi (Click to copy)
InChI=1S/C42H86NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43)50-42(44)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h41H,3-40,43H2,1-2H3,(H,45,46)/t41-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCCCCCCC)=O)COCCCCCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 0
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 824.88
Topological Polar Surface Area 117.31
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 14.80
Molar Refractivity 218.02