In-Silico Structure Database (LMISSD)
Common Name
PI(18:3(9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z))
Systematic Name
1-(9Z,12Z,15Z-octadecatrienoyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP06010386
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
878.494533
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositols [GP06]
Diacylglycerophosphoinositols [GP0601]
String Representations
InChiKey (Click to copy)
PHHHAJWYTORSPI-WYMCSZFZSA-N
InChi (Click to copy)
InChI=1S/C47H75O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-22,24,28,30,39,42-47,50-54H,3-4,9-10,15-16,20,23,25-27,29,31-38H2,1-2H3,(H,55,56)/b7-5-,8-6-,13-11-,14-12-,19-17-,21-18-,24-22-,30-28-/t39-,42?,43-,44?,45?,46?,47-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCC/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\C/C=C\CC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
61
Rings
1
Aromatic Rings
0
Rotatable Bonds
36
Van der Waals Molecular Volume
917.00
Topological Polar Surface Area
209.51
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
13
logP
11.02
Molar Refractivity
243.52