In-Silico Structure Database (LMISSD)
Common Name
PI(12:0/20:4(5Z,8Z,11Z,14Z))
Systematic Name
1-dodecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP06010030
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)
CWCALGUMYCQMED-FJFLXMCJSA-N
InChi (Click to copy)
InChI=1S/C41H71O13P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-35(43)53-33(31-51-34(42)29-27-25-23-21-12-10-8-6-4-2)32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48/h11,13,15-16,18-19,22,24,33,36-41,44-48H,3-10,12,14,17,20-21,23,25-32H2,1-2H3,(H,49,50)/b13-11-,16-15-,19-18-,24-22-/t33-,36?,37-,38?,39?,40?,41-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCC/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)COC(CCCCCCCCCCC)=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