In-Silico Structure Database (LMISSD)

Common Name
PA(21:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-heneicosanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphate
LM ID
LMGP10010004
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
790.551258
Formula
C46H79O8P
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)
YWVYDGGUSZHULL-OGGVJOGLSA-N
InChi (Click to copy)
InChI=1S/C46H79O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(48)54-44(43-53-55(49,50)51)42-52-45(47)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29,31,35,37,44H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32-34,36,38-43H2,1-2H3,(H2,49,50,51)/b7-5-,13-11-,19-17-,25-23-,31-29-,37-35-/t44-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 0
Aromatic Rings 0
Rotatable Bonds 41
Van der Waals Molecular Volume 873.39
Topological Polar Surface Area 119.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 14.66
Molar Refractivity 230.90