In-Silico Structure Database (LMISSD)
Common Name
PI(16:1(9Z)/13:0)
Systematic Name
1-(9Z-hexadecenoyl)-2-tridecanoyl-sn-glycero-3-phosphoinositol
LM ID
LMGP06010170
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
766.463233
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositols [GP06]
Diacylglycerophosphoinositols [GP0601]
String Representations
InChiKey (Click to copy)
QXYKSWPPHSCZST-VKYIBLAOSA-N
InChi (Click to copy)
InChI=1S/C38H71O13P/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-31(39)48-28-30(50-32(40)27-25-23-21-18-14-12-10-8-6-4-2)29-49-52(46,47)51-38-36(44)34(42)33(41)35(43)37(38)45/h13,15,30,33-38,41-45H,3-12,14,16-29H2,1-2H3,(H,46,47)/b15-13-/t30-,33?,34-,35?,36?,37?,38-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCC/C=C\CCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
52
Rings
1
Aromatic Rings
0
Rotatable Bonds
34
Van der Waals Molecular Volume
779.78
Topological Polar Surface Area
209.51
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
13
logP
9.07
Molar Refractivity
202.63