In-Silico Structure Database (LMISSD)
Common Name
PI(16:0/16:1(9Z))
Systematic Name
1-hexadecanoyl-2-(9Z-hexadecenoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP06010881
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
808.510183
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositols [GP06]
Diacylglycerophosphoinositols [GP0601]
String Representations
InChiKey (Click to copy)
QAWXBJDYTIBLRK-KHSFEHQMSA-N
InChi (Click to copy)
InChI=1S/C41H77O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)51-31-33(32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48)53-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,33,36-41,44-48H,3-13,15,17-32H2,1-2H3,(H,49,50)/b16-14-/t33-,36?,37-,38?,39?,40?,41-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCC/C=C\CCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCCCCCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
55
Rings
1
Aromatic Rings
0
Rotatable Bonds
37
Van der Waals Molecular Volume
831.68
Topological Polar Surface Area
209.51
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
13
logP
10.25
Molar Refractivity
216.48