In-Silico Structure Database (LMISSD)

Common Name
PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/21:0)
Systematic Name
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-2-heneicosanoyl-sn-glycero-3-phosphoinositol
LM ID
LMGP06010810
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
952.604083
Formula
C52H89O13P
Predict MS/MS spectrum (Neg. Mode)
Download as...
MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositols [GP06]
Diacylglycerophosphoinositols [GP0601]

String Representations

InChiKey (Click to copy)
BXJIJKIIZODUNX-KKDDKEBTSA-N
InChi (Click to copy)
InChI=1S/C52H89O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-45(53)62-42-44(43-63-66(60,61)65-52-50(58)48(56)47(55)49(57)51(52)59)64-46(54)41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,28,30,34,36,44,47-52,55-59H,3-4,6,8-10,12,14-16,18,20-22,24,26-27,29,31-33,35,37-43H2,1-2H3,(H,60,61)/b7-5-,13-11-,19-17-,25-23-,30-28-,36-34-/t44-,47?,48-,49?,50?,51?,52-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 66
Rings 1
Aromatic Rings 0
Rotatable Bonds 43
Van der Waals Molecular Volume 1008.78
Topological Polar Surface Area 209.51
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 13.42
Molar Refractivity 266.80