In-Silico Structure Database (LMISSD)

Common Name
PI(18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-(9Z,12Z-octadecadienoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP06010844
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
906.525833
Formula
C49H79O13P
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]
Glycerophosphoinositols [GP06]
Diacylglycerophosphoinositols [GP0601]

String Representations

InChiKey (Click to copy)
FGJIPINHJVAJIH-IWQQQDIDSA-N
InChi (Click to copy)
InChI=1S/C49H79O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-23,26,28,32,34,41,44-49,52-56H,3-4,6,8-10,15-16,20,24-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b7-5-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,34-32-/t41-,44?,45-,46?,47?,48?,49-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCC/C=C\C/C=C\CCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 63
Rings 1
Aromatic Rings 0
Rotatable Bonds 38
Van der Waals Molecular Volume 951.60
Topological Polar Surface Area 209.51
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 11.80
Molar Refractivity 252.76