In-Silico Structure Database (LMISSD)
Common Name
PI(O-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-hexadecyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP06020089
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
868.546568
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositols [GP06]
1-alkyl,2-acylglycerophosphoinositols [GP0602]
String Representations
InChiKey (Click to copy)
OAYKZSIIYSIOLL-SHPJILCGSA-N
InChi (Click to copy)
InChI=1S/C47H81O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-41(48)58-40(38-56-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2)39-57-60(54,55)59-47-45(52)43(50)42(49)44(51)46(47)53/h5,7,11,13,17,19,21-22,24,26,30,32,40,42-47,49-53H,3-4,6,8-10,12,14-16,18,20,23,25,27-29,31,33-39H2,1-2H3,(H,54,55)/b7-5-,13-11-,19-17-,22-21-,26-24-,32-30-/t40-,42?,43-,44?,45?,46?,47-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CC/C=C\C/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)COCCCCCCCCCCCCCCCC
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
60
Rings
1
Aromatic Rings
0
Rotatable Bonds
38
Van der Waals Molecular Volume
916.13
Topological Polar Surface Area
192.44
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
12
logP
12.22
Molar Refractivity
244.06