In-Silico Structure Database (LMISSD)
Common Name
PI(20:1(11Z)/22:2(13Z,16Z))
Systematic Name
1-(11Z-eicosenoyl)-2-(13Z,16Z-docosadienoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP06010523
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
944.635383
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositols [GP06]
Diacylglycerophosphoinositols [GP0601]
String Representations
InChiKey (Click to copy)
OHQUOJUZQFHSOV-YWLKCPQUSA-N
InChi (Click to copy)
InChI=1S/C51H93O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(53)63-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)41-61-44(52)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,43,46-51,54-58H,3-10,12,14-16,21-42H2,1-2H3,(H,59,60)/b13-11-,19-17-,20-18-/t43-,46?,47-,48?,49?,50?,51-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCCCC/C=C\CCCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
65
Rings
1
Aromatic Rings
0
Rotatable Bonds
45
Van der Waals Molecular Volume
999.40
Topological Polar Surface Area
209.51
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
13
logP
13.70
Molar Refractivity
262.46