In-Silico Structure Database (LMISSD)
Common Name
PI(18:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z))
Systematic Name
1-(9Z,12Z-octadecadienoyl)-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP06010333
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
910.557133
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositols [GP06]
Diacylglycerophosphoinositols [GP0601]
String Representations
InChiKey (Click to copy)
MIPIWBICWOGBBR-MCFLSGHVSA-N
InChi (Click to copy)
InChI=1S/C49H83O13P/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/h11-14,17-19,21-23,26,28,41,44-49,52-56H,3-10,15-16,20,24-25,27,29-40H2,1-2H3,(H,57,58)/b13-11-,14-12-,19-17-,22-21-,23-18-,28-26-/t41-,44?,45-,46?,47?,48?,49-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCC/C=C\C/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(CCCCCCC/C=C\C/C=C\CCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
63
Rings
1
Aromatic Rings
0
Rotatable Bonds
40
Van der Waals Molecular Volume
956.88
Topological Polar Surface Area
209.51
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
13
logP
12.25
Molar Refractivity
252.95