In-Silico Structure Database (LMISSD)
Common Name
PI(18:1(9Z)/12:1(10E)(9Ke,12OH,12Ke))
Systematic Name
1-(9Z-octadecenoyl)-2-(9-oxo-11-carboxy-10E-undecenoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP20050034
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
822.416678
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
LQHRICVKSBEXHX-VVZPMRFOSA-N
InChi (Click to copy)
InChI=1S/C39H67O16P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-32(43)52-27-30(54-33(44)24-21-18-15-16-19-22-29(40)25-26-31(41)42)28-53-56(50,51)55-39-37(48)35(46)34(45)36(47)38(39)49/h9-10,25-26,30,34-39,45-49H,2-8,11-24,27-28H2,1H3,(H,41,42)(H,50,51)/b10-9-,26-25+/t30-,34?,35-,36?,37?,38?,39-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCC(=O)/C=C/C(=O)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
56
Rings
1
Aromatic Rings
0
Rotatable Bonds
35
Van der Waals Molecular Volume
815.53
Topological Polar Surface Area
263.88
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
16
logP
7.48
Molar Refractivity
209.50