In-Silico Structure Database (LMISSD)
Common Name
PI(18:4(6Z,9Z,12Z,15Z)/14:0)
Systematic Name
1-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-2-tetradecanoyl-sn-glycero-3-phosphoinositol
LM ID
LMGP06010395
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)
XGAOGPKLJCNNPI-UVSKZJEESA-N
InChi (Click to copy)
InChI=1S/C41H71O13P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(42)51-31-33(53-35(43)30-28-26-24-22-19-14-12-10-8-6-4-2)32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48/h5,7,11,13,16-17,20-21,33,36-41,44-48H,3-4,6,8-10,12,14-15,18-19,22-32H2,1-2H3,(H,49,50)/b7-5-,13-11-,17-16-,21-20-/t33-,36?,37-,38?,39?,40?,41-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=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