In-Silico Structure Database (LMISSD)
Common Name
PI(18:1(9Z)/7:1(5E)(4Ke,7Ke))
Systematic Name
1-(9Z-octadecenoyl)-2-(4,7-dioxo-5E-heptenoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP20050025
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
736.343513
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
VKIRESWKTTXAND-RBERMFGXSA-N
InChi (Click to copy)
InChI=1S/C34H57O15P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(37)46-23-26(48-28(38)21-20-25(36)18-17-22-35)24-47-50(44,45)49-34-32(42)30(40)29(39)31(41)33(34)43/h9-10,17-18,22,26,29-34,39-43H,2-8,11-16,19-21,23-24H2,1H3,(H,44,45)/b10-9-,18-17+/t26-,29?,30-,31?,32?,33?,34-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCC(=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
50
Rings
1
Aromatic Rings
0
Rotatable Bonds
30
Van der Waals Molecular Volume
720.24
Topological Polar Surface Area
243.65
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
15
logP
5.65
Molar Refractivity
184.85