In-Silico Structure Database (LMISSD)
Common Name
PI(20:4(5Z,8Z,11Z,14Z)/12:0)
Systematic Name
1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-2-dodecanoyl-sn-glycero-3-phosphoinositol
LM ID
LMGP06010588
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
802.463233
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositols [GP06]
Diacylglycerophosphoinositols [GP0601]
String Representations
InChiKey (Click to copy)
URQAEMWOZVYULN-WRWHKCKZSA-N
InChi (Click to copy)
InChI=1S/C41H71O13P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-23-25-27-29-34(42)51-31-33(53-35(43)30-28-26-24-21-12-10-8-6-4-2)32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48/h11,13,15-16,18-19,22-23,33,36-41,44-48H,3-10,12,14,17,20-21,24-32H2,1-2H3,(H,49,50)/b13-11-,16-15-,19-18-,23-22-/t33-,36?,37-,38?,39?,40?,41-/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)COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
55
Rings
1
Aromatic Rings
0
Rotatable Bonds
34
Van der Waals Molecular Volume
823.76
Topological Polar Surface Area
209.51
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
13
logP
9.57
Molar Refractivity
216.20