In-Silico Structure Database (LMISSD)

Common Name
PA(22:2(13Z,16Z)/22:4(7Z,10Z,13Z,16Z))
Systematic Name
1-(13Z,16Z-docosadienoyl)-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phosphate
LM ID
LMGP10010784
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
804.566908
Formula
C47H81O8P
Predict MS/MS spectrum (Neg. Mode)
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MDLMOL SDF CSV TSV PNG
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphates [GP10]
Diacylglycerophosphates [GP1001]

String Representations

InChiKey (Click to copy)
ONLJGKPEGHPWKT-YZRPUQOKSA-N
InChi (Click to copy)
InChI=1S/C47H81O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52)55-47(49)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,24,26,30,32,45H,3-10,15-16,21-23,25,27-29,31,33-44H2,1-2H3,(H2,50,51,52)/b13-11-,14-12-,19-17-,20-18-,26-24-,32-30-/t45-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 0
Aromatic Rings 0
Rotatable Bonds 42
Van der Waals Molecular Volume 890.69
Topological Polar Surface Area 119.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 15.05
Molar Refractivity 235.52