In-Silico Structure Database (LMISSD)
Common Name
PI(18:1(9Z)/8:1(6E)(5OH,8Ke))
Systematic Name
1-(9Z-octadecenoyl)-2-(5-hydroxy-8-oxo-6E-octenoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP20050031
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
752.374813
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
JEECOQISAZFYNQ-BAVYUHAHSA-N
InChi (Click to copy)
InChI=1S/C35H61O15P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(38)47-24-27(49-29(39)22-17-19-26(37)20-18-23-36)25-48-51(45,46)50-35-33(43)31(41)30(40)32(42)34(35)44/h9-10,18,20,23,26-27,30-35,37,40-44H,2-8,11-17,19,21-22,24-25H2,1H3,(H,45,46)/b10-9-,20-18+/t26?,27-,30?,31-,32?,33?,34?,35-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCC(O)/C=C/C=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
51
Rings
1
Aromatic Rings
0
Rotatable Bonds
31
Van der Waals Molecular Volume
740.18
Topological Polar Surface Area
246.81
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
15
logP
6.12
Molar Refractivity
190.98