In-Silico Structure Database (LMISSD)
Common Name
PI(13:0/20:4(5Z,8Z,11Z,14Z))
Systematic Name
1-tridecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP06010054
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
816.478883
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositols [GP06]
Diacylglycerophosphoinositols [GP0601]
String Representations
InChiKey (Click to copy)
HOLCGPXDAVVNQK-WGRDUFOTSA-N
InChi (Click to copy)
InChI=1S/C42H73O13P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-36(44)54-34(32-52-35(43)30-28-26-24-22-14-12-10-8-6-4-2)33-53-56(50,51)55-42-40(48)38(46)37(45)39(47)41(42)49/h11,13,16-17,19-20,23,25,34,37-42,45-49H,3-10,12,14-15,18,21-22,24,26-33H2,1-2H3,(H,50,51)/b13-11-,17-16-,20-19-,25-23-/t34-,37?,38-,39?,40?,41?,42-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCC/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(CCCCCCCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
56
Rings
1
Aromatic Rings
0
Rotatable Bonds
35
Van der Waals Molecular Volume
841.06
Topological Polar Surface Area
209.51
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
13
logP
9.96
Molar Refractivity
220.81