In-Silico Structure Database (LMISSD)
Common Name
PI(O-16:0/21:0)
Systematic Name
1-hexadecyl-2-heneicosanoyl-sn-glycero-3-phosphoinositol
LM ID
LMGP06020015
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
866.624818
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositols [GP06]
1-alkyl,2-acylglycerophosphoinositols [GP0602]
String Representations
InChiKey (Click to copy)
GXURWWZWEPNULU-BRDWMNOVSA-N
InChi (Click to copy)
InChI=1S/C46H91O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-40(47)57-39(37-55-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2)38-56-59(53,54)58-46-44(51)42(49)41(48)43(50)45(46)52/h39,41-46,48-52H,3-38H2,1-2H3,(H,53,54)/t39-,41?,42-,43?,44?,45?,46-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COCCCCCCCCCCCCCCCC
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
59
Rings
1
Aromatic Rings
0
Rotatable Bonds
43
Van der Waals Molecular Volume
914.67
Topological Polar Surface Area
192.44
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
12
logP
13.18
Molar Refractivity
240.01