In-Silico Structure Database (LMISSD)

Common Name
PE(17:1(9Z)/20:0)
Systematic Name
1-(9Z-heptadecenoyl)-2-eicosanoyl-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02010579
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
759.577807
Formula
C42H82NO8P
Predict MS/MS spectrum (Neg. Mode)
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MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoethanolamines [GP02]
Diacylglycerophosphoethanolamines [GP0201]

String Representations

InChiKey (Click to copy)
KVDMFPJXXIBXIG-KWNHIAGJSA-N
InChi (Click to copy)
InChI=1S/C42H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h16,18,40H,3-15,17,19-39,43H2,1-2H3,(H,46,47)/b18-16-/t40-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 0
Aromatic Rings 0
Rotatable Bonds 43
Van der Waals Molecular Volume 828.39
Topological Polar Surface Area 134.38
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 13.82
Molar Refractivity 217.57