In-Silico Structure Database (LMISSD)
Common Name
PI(20:3(8Z,11Z,14Z)/17:0)
Systematic Name
1-(8Z,11Z,14Z-eicosatrienoyl)-2-heptadecanoyl-sn-glycero-3-phosphoinositol
LM ID
LMGP06010565
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
874.557133
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositols [GP06]
Diacylglycerophosphoinositols [GP0601]
String Representations
InChiKey (Click to copy)
YNQHPYUIGRIGEH-PFCKDMCJSA-N
InChi (Click to copy)
InChI=1S/C46H83O13P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-39(47)56-36-38(37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53)58-40(48)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h11,13,17,19,21,23,38,41-46,49-53H,3-10,12,14-16,18,20,22,24-37H2,1-2H3,(H,54,55)/b13-11-,19-17-,23-21-/t38-,41?,42-,43?,44?,45?,46-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
60
Rings
1
Aromatic Rings
0
Rotatable Bonds
40
Van der Waals Molecular Volume
912.90
Topological Polar Surface Area
209.51
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
13
logP
11.75
Molar Refractivity
239.38