In-Silico Structure Database (LMISSD)

Common Name
PI(13:0/20:3(8Z,11Z,14Z))
Systematic Name
1-tridecanoyl-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP06010053
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
818.494533
Formula
C42H75O13P
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)
NPKXXKSYHSILOZ-OOXJKSDTSA-N
InChi (Click to copy)
InChI=1S/C42H75O13P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-36(44)54-34(32-52-35(43)30-28-26-24-22-14-12-10-8-6-4-2)33-53-56(50,51)55-42-40(48)38(46)37(45)39(47)41(42)49/h11,13,16-17,19-20,34,37-42,45-49H,3-10,12,14-15,18,21-33H2,1-2H3,(H,50,51)/b13-11-,17-16-,20-19-/t34-,37?,38-,39?,40?,41?,42-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCC/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(CCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 1
Aromatic Rings 0
Rotatable Bonds 36
Van der Waals Molecular Volume 843.70
Topological Polar Surface Area 209.51
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 10.19
Molar Refractivity 220.91