In-Silico Structure Database (LMISSD)
Common Name
PI(18:1(9Z)/9:0(9OH,9Ke))
Systematic Name
1-(9Z-octadecenoyl)-2-azeloyl-sn-glycero-3-phosphoinositol
LM ID
LMGP20050024
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
768.406113
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
UBRZXZFCGCMZFT-ARAIFMBJSA-N
InChi (Click to copy)
InChI=1S/C36H65O15P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-29(39)48-25-27(50-30(40)24-21-18-15-16-19-22-28(37)38)26-49-52(46,47)51-36-34(44)32(42)31(41)33(43)35(36)45/h9-10,27,31-36,41-45H,2-8,11-26H2,1H3,(H,37,38)(H,46,47)/b10-9-/t27-,31?,32-,33?,34?,35?,36-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCC(=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
52
Rings
1
Aromatic Rings
0
Rotatable Bonds
33
Van der Waals Molecular Volume
760.12
Topological Polar Surface Area
246.81
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
15
logP
7.36
Molar Refractivity
195.36