In-Silico Structure Database (LMISSD)
Common Name
PI(O-18:0/12:0)
Systematic Name
1-octadecyl-2-dodecanoyl-sn-glycero-3-phosphoinositol
LM ID
LMGP06020019
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
768.515268
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositols [GP06]
1-alkyl,2-acylglycerophosphoinositols [GP0602]
String Representations
InChiKey (Click to copy)
OONYYFUJSGUXAS-JPGPISLMSA-N
InChi (Click to copy)
InChI=1S/C39H77O12P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-48-30-32(50-33(40)28-26-24-22-20-12-10-8-6-4-2)31-49-52(46,47)51-39-37(44)35(42)34(41)36(43)38(39)45/h32,34-39,41-45H,3-31H2,1-2H3,(H,46,47)/t32-,34?,35-,36?,37?,38?,39-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCCCC)=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
52
Rings
1
Aromatic Rings
0
Rotatable Bonds
36
Van der Waals Molecular Volume
793.57
Topological Polar Surface Area
192.44
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
12
logP
10.45
Molar Refractivity
207.69