In-Silico Structure Database (LMISSD)

Common Name
PA(22:0/20:5(5Z,8Z,11Z,14Z,17Z))
Systematic Name
1-docosanoyl-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phosphate
LM ID
LMGP10010719
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
778.551258
Formula
C45H79O8P
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)
DQKCMKNLSCBSRO-DDBPXEFQSA-N
InChi (Click to copy)
InChI=1S/C45H79O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(46)51-41-43(42-52-54(48,49)50)53-45(47)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,26,28,32,34,43H,3-5,7,9-11,13,15-17,19,21-25,27,29-31,33,35-42H2,1-2H3,(H2,48,49,50)/b8-6-,14-12-,20-18-,28-26-,34-32-/t43-/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)COC(CCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 0
Aromatic Rings 0
Rotatable Bonds 41
Van der Waals Molecular Volume 858.73
Topological Polar Surface Area 119.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 14.49
Molar Refractivity 226.38