In-Silico Structure Database (LMISSD)
Common Name
PI(16:0/18:4(6Z,9Z,12Z,15Z))
Systematic Name
1-hexadecanoyl-2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP06010876
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
830.494533
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositols [GP06]
Diacylglycerophosphoinositols [GP0601]
String Representations
InChiKey (Click to copy)
YRFQAEJSPQUPTH-HNVBQLMMSA-N
InChi (Click to copy)
InChI=1S/C43H75O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,22,24,35,38-43,46-50H,3-4,6,8-10,12,14-16,19-21,23,25-34H2,1-2H3,(H,51,52)/b7-5-,13-11-,18-17-,24-22-/t35-,38?,39-,40?,41?,42?,43-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCCCCCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
57
Rings
1
Aromatic Rings
0
Rotatable Bonds
36
Van der Waals Molecular Volume
858.36
Topological Polar Surface Area
209.51
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
13
logP
10.35
Molar Refractivity
225.43