In-Silico Structure Database (LMISSD)
Common Name
PI(O-18:0/16:1(9Z))
Systematic Name
1-octadecyl-2-(9Z-hexadecenoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP06020073
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
822.562218
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositols [GP06]
1-alkyl,2-acylglycerophosphoinositols [GP0602]
String Representations
InChiKey (Click to copy)
CSXYLBJXZWGCHI-ZVVQSQBYSA-N
InChi (Click to copy)
InChI=1S/C43H83O12P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-52-34-36(35-53-56(50,51)55-43-41(48)39(46)38(45)40(47)42(43)49)54-37(44)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h14,16,36,38-43,45-49H,3-13,15,17-35H2,1-2H3,(H,50,51)/b16-14-/t36-,38?,39-,40?,41?,42?,43-/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)COCCCCCCCCCCCCCCCCCC
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
56
Rings
1
Aromatic Rings
0
Rotatable Bonds
39
Van der Waals Molecular Volume
860.13
Topological Polar Surface Area
192.44
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
12
logP
11.78
Molar Refractivity
226.06