In-Silico Structure Database (LMISSD)
Common Name
PI(O-18:0/17:1(9Z))
Systematic Name
1-octadecyl-2-(9Z-heptadecenoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP06020026
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
836.577868
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositols [GP06]
1-alkyl,2-acylglycerophosphoinositols [GP0602]
String Representations
InChiKey (Click to copy)
BRYWJFYMDMIHEO-XEIBMPOASA-N
InChi (Click to copy)
InChI=1S/C44H85O12P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-53-35-37(36-54-57(51,52)56-44-42(49)40(47)39(46)41(48)43(44)50)55-38(45)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h16,18,37,39-44,46-50H,3-15,17,19-36H2,1-2H3,(H,51,52)/b18-16-/t37-,39?,40-,41?,42?,43?,44-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCC/C=C\CCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COCCCCCCCCCCCCCCCCCC
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
57
Rings
1
Aromatic Rings
0
Rotatable Bonds
40
Van der Waals Molecular Volume
877.43
Topological Polar Surface Area
192.44
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
12
logP
12.17
Molar Refractivity
230.68