In-Silico Structure Database (LMISSD)

Common Name
PA(20:5(5Z,8Z,11Z,14Z,17Z)/16:1(9Z))
Systematic Name
1-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-2-(9Z-hexadecenoyl)-sn-glycero-3-phosphate
LM ID
LMGP10010654
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
692.441708
Formula
C39H65O8P
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)
ASVVYGSYMOLRNW-LUXGAAOZSA-N
InChi (Click to copy)
InChI=1S/C39H65O8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20,22,25,27,37H,3-4,6,8-10,12,15,19,21,23-24,26,28-36H2,1-2H3,(H2,42,43,44)/b7-5-,13-11-,16-14-,18-17-,22-20-,27-25-/t37-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCC/C=C\CCCCCC)=O)COC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 0
Aromatic Rings 0
Rotatable Bonds 34
Van der Waals Molecular Volume 752.29
Topological Polar Surface Area 119.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 11.93
Molar Refractivity 198.58