In-Silico Structure Database (LMISSD)
Common Name
PI(18:1(9Z)/7:1(5E)(4Ke,7OH,7Ke))
Systematic Name
1-(9Z-octadecenoyl)-2-(4-keto-6-carboxy-5E-hexenoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP20050026
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
752.338428
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
IGGUOOAQNZQWHM-MKCHENQTSA-N
InChi (Click to copy)
InChI=1S/C34H57O16P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(38)47-22-25(49-28(39)21-19-24(35)18-20-26(36)37)23-48-51(45,46)50-34-32(43)30(41)29(40)31(42)33(34)44/h9-10,18,20,25,29-34,40-44H,2-8,11-17,19,21-23H2,1H3,(H,36,37)(H,45,46)/b10-9-,20-18+/t25-,29?,30-,31?,32?,33?,34-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCC(=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
51
Rings
1
Aromatic Rings
0
Rotatable Bonds
30
Van der Waals Molecular Volume
729.03
Topological Polar Surface Area
263.88
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
16
logP
5.53
Molar Refractivity
186.42