In-Silico Structure Database (LMISSD)
Common Name
PI(18:1(9Z)/8:1(6E)(5OH,8OH,8Ke))
Systematic Name
1-(9Z-octadecenoyl)-2-(5-hydroxy-7-carboxy-6E-heptenoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP20050032
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
768.369728
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
XPIBHMKPQNUICW-INDIHPSHSA-N
InChi (Click to copy)
InChI=1S/C35H61O16P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28(39)48-23-26(50-29(40)20-17-18-25(36)21-22-27(37)38)24-49-52(46,47)51-35-33(44)31(42)30(41)32(43)34(35)45/h9-10,21-22,25-26,30-36,41-45H,2-8,11-20,23-24H2,1H3,(H,37,38)(H,46,47)/b10-9-,22-21+/t25?,26-,30?,31-,32?,33?,34?,35-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCC(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
52
Rings
1
Aromatic Rings
0
Rotatable Bonds
31
Van der Waals Molecular Volume
748.97
Topological Polar Surface Area
267.04
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
16
logP
6.00
Molar Refractivity
192.55