In-Silico Structure Database (LMISSD)
Common Name
PI(16:0/20:3(8Z,11Z,14Z))
Systematic Name
1-hexadecanoyl-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP06010875
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
860.541483
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositols [GP06]
Diacylglycerophosphoinositols [GP0601]
String Representations
InChiKey (Click to copy)
VZEJFGXIOVVAES-PVJQQWEWSA-N
InChi (Click to copy)
InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,37,40-45,48-52H,3-10,12,14-16,19,21,23-36H2,1-2H3,(H,53,54)/b13-11-,18-17-,22-20-/t37-,40?,41-,42?,43?,44?,45-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCC/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(CCCCCCCCCCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
59
Rings
1
Aromatic Rings
0
Rotatable Bonds
39
Van der Waals Molecular Volume
895.60
Topological Polar Surface Area
209.51
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
13
logP
11.36
Molar Refractivity
234.76