In-Silico Structure Database (LMISSD)
Common Name
PI(20:2(11Z,14Z)/19:0)
Systematic Name
1-(11Z,14Z-eicosadienoyl)-2-nonadecanoyl-sn-glycero-3-phosphoinositol
LM ID
LMGP06010543
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
904.604083
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositols [GP06]
Diacylglycerophosphoinositols [GP0601]
String Representations
InChiKey (Click to copy)
WGZJLTXPPWIJEM-XPIRGMQLSA-N
InChi (Click to copy)
InChI=1S/C48H89O13P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-41(49)58-38-40(39-59-62(56,57)61-48-46(54)44(52)43(51)45(53)47(48)55)60-42(50)37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,40,43-48,51-55H,3-10,12,14-16,18,20-39H2,1-2H3,(H,56,57)/b13-11-,19-17-/t40-,43?,44-,45?,46?,47?,48-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
62
Rings
1
Aromatic Rings
0
Rotatable Bonds
43
Van der Waals Molecular Volume
950.14
Topological Polar Surface Area
209.51
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
13
logP
12.75
Molar Refractivity
248.70