In-Silico Structure Database (LMISSD)

Common Name
PA(20:1(11Z)/20:1(11Z))
Systematic Name
1-2-di-(11Z-eicosenoyl)-sn-glycero-3-phosphate
LM ID
LMGP10010859
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
756.566908
Formula
C43H81O8P
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]
Glycerophosphates [GP10]
Diacylglycerophosphates [GP1001]

String Representations

InChiKey (Click to copy)
LXBKVKOOCGRFME-NSUCVBPYSA-N
InChi (Click to copy)
InChI=1S/C43H81O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,41H,3-16,21-40H2,1-2H3,(H2,46,47,48)/b19-17-,20-18-/t41-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCC/C=C\CCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 0
Aromatic Rings 0
Rotatable Bonds 42
Van der Waals Molecular Volume 832.05
Topological Polar Surface Area 119.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 14.38
Molar Refractivity 217.42