In-Silico Structure Database (LMISSD)
Common Name
PI(O-20:0/22:4(7Z,10Z,13Z,16Z))
Systematic Name
1-eicosyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP06020069
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
928.640468
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositols [GP06]
1-alkyl,2-acylglycerophosphoinositols [GP0602]
String Representations
InChiKey (Click to copy)
JQWOFOZTGKEHAX-JEUMOMEKSA-N
InChi (Click to copy)
InChI=1S/C51H93O12P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-45(52)62-44(43-61-64(58,59)63-51-49(56)47(54)46(53)48(55)50(51)57)42-60-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23-24,28,30,44,46-51,53-57H,3-10,12,14-16,18,20-22,25-27,29,31-43H2,1-2H3,(H,58,59)/b13-11-,19-17-,24-23-,30-28-/t44-,46?,47-,48?,49?,50?,51-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COCCCCCCCCCCCCCCCCCCCC
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
64
Rings
1
Aromatic Rings
0
Rotatable Bonds
44
Van der Waals Molecular Volume
990.61
Topological Polar Surface Area
192.44
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
12
logP
14.23
Molar Refractivity
262.72