In-Silico Structure Database (LMISSD)

Common Name
PI(22:2(13Z,16Z)/20:2(11Z,14Z))
Systematic Name
1-(13Z,16Z-docosadienoyl)-2-(11Z,14Z-eicosadienoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP06010746
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
942.619733
Formula
C51H91O13P
Predict MS/MS spectrum (Neg. Mode)
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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)
BWRBZOZGFPASCY-QKXJAHGZSA-N
InChi (Click to copy)
InChI=1S/C51H91O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(52)61-41-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)63-45(53)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,43,46-51,54-58H,3-10,15-16,21-42H2,1-2H3,(H,59,60)/b13-11-,14-12-,19-17-,20-18-/t43-,46?,47-,48?,49?,50?,51-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCC/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/C=C\C/C=C\CCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 65
Rings 1
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 996.76
Topological Polar Surface Area 209.51
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 13.47
Molar Refractivity 262.37