In-Silico Structure Database (LMISSD)
Common Name
PI(16:1(9Z)/17:0)
Systematic Name
1-(9Z-hexadecenoyl)-2-heptadecanoyl-sn-glycero-3-phosphoinositol
LM ID
LMGP06010176
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
822.525833
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositols [GP06]
Diacylglycerophosphoinositols [GP0601]
String Representations
InChiKey (Click to copy)
GOIPMIJHEBGDFL-MPXHMEFZSA-N
InChi (Click to copy)
InChI=1S/C42H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(44)54-34(33-53-56(50,51)55-42-40(48)38(46)37(45)39(47)41(42)49)32-52-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,34,37-42,45-49H,3-13,15,17-33H2,1-2H3,(H,50,51)/b16-14-/t34-,37?,38-,39?,40?,41?,42-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCCCCCCCCC)=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
56
Rings
1
Aromatic Rings
0
Rotatable Bonds
38
Van der Waals Molecular Volume
848.98
Topological Polar Surface Area
209.51
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
13
logP
10.64
Molar Refractivity
221.10