In-Silico Structure Database (LMISSD)
Common Name
PI(20:3(8Z,11Z,14Z)/18:3(6Z,9Z,12Z))
Systematic Name
1-(8Z,11Z,14Z-eicosatrienoyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP06010571
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
882.525833
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositols [GP06]
Diacylglycerophosphoinositols [GP0601]
String Representations
InChiKey (Click to copy)
FYWORSBYRPOBEM-CZOCKPQDSA-N
InChi (Click to copy)
InChI=1S/C47H79O13P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,26,28,39,42-47,50-54H,3-10,15-16,20,24-25,27,29-38H2,1-2H3,(H,55,56)/b13-11-,14-12-,19-17-,21-18-,23-22-,28-26-/t39-,42?,43-,44?,45?,46?,47-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
61
Rings
1
Aromatic Rings
0
Rotatable Bonds
38
Van der Waals Molecular Volume
922.28
Topological Polar Surface Area
209.51
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
13
logP
11.47
Molar Refractivity
243.71