In-Silico Structure Database (LMISSD)

Common Name
PA(O-16:0/20:5(5Z,8Z,11Z,14Z,17Z))
Systematic Name
1-hexadecyl-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phosphate
LM ID
LMGP10020076
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
680.478093
Formula
C39H69O7P
Predict MS/MS spectrum (Neg. Mode)
Download as...
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]
1-alkyl,2-acylglycerophosphates [GP1002]

String Representations

InChiKey (Click to copy)
RBERJNRMNNSTCE-YMCHRBLDSA-N
InChi (Click to copy)
InChI=1S/C39H69O7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39(40)46-38(37-45-47(41,42)43)36-44-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,38H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-37H2,1-2H3,(H2,41,42,43)/b7-5-,13-11-,19-17-,22-21-,28-26-/t38-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 0
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 748.78
Topological Polar Surface Area 102.29
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 12.91
Molar Refractivity 199.02