In-Silico Structure Database (LMISSD)
Common Name
PI(18:1(9Z)/5:0(5Ke))
Systematic Name
1-(9Z-octadecenoyl)-2-(5-oxo-valeroyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP20050022
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
696.348598
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
TVCNWNLUPBEENB-VKUGQVQISA-N
InChi (Click to copy)
InChI=1S/C32H57O14P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25(34)43-22-24(45-26(35)20-17-18-21-33)23-44-47(41,42)46-32-30(39)28(37)27(36)29(38)31(32)40/h9-10,21,24,27-32,36-40H,2-8,11-20,22-23H2,1H3,(H,41,42)/b10-9-/t24-,27?,28-,29?,30?,31?,32-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCC=O)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCC/C=C\CCCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
47
Rings
1
Aromatic Rings
0
Rotatable Bonds
29
Van der Waals Molecular Volume
682.13
Topological Polar Surface Area
226.58
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
14
logP
5.91
Molar Refractivity
175.32