In-Silico Structure Database (LMISSD)

Common Name
PA(20:2(11Z,14Z)/18:0)
Systematic Name
1-(11Z,14Z-eicosadienoyl)-2-octadecanoyl-sn-glycero-3-phosphate
LM ID
LMGP10010567
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
728.535608
Formula
C41H77O8P
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)
OTIUQQGNAJTATF-XRIXOMQFSA-N
InChi (Click to copy)
InChI=1S/C41H77O8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(42)47-37-39(38-48-50(44,45)46)49-41(43)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,39H,3-10,12,14-16,18,20-38H2,1-2H3,(H2,44,45,46)/b13-11-,19-17-/t39-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 0
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 797.45
Topological Polar Surface Area 119.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 13.60
Molar Refractivity 208.19