In-Silico Structure Database (LMISSD)

Common Name
PI(20:2(11Z,14Z)/13:0)
Systematic Name
1-(11Z,14Z-eicosadienoyl)-2-tridecanoyl-sn-glycero-3-phosphoinositol
LM ID
LMGP06010527
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
820.510183
Formula
C42H77O13P
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)
OOOQSRRXBPVRJQ-TZJSHQRKSA-N
InChi (Click to copy)
InChI=1S/C42H77O13P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-35(43)52-32-34(54-36(44)31-29-27-25-22-14-12-10-8-6-4-2)33-53-56(50,51)55-42-40(48)38(46)37(45)39(47)41(42)49/h11,13,16-17,34,37-42,45-49H,3-10,12,14-15,18-33H2,1-2H3,(H,50,51)/b13-11-,17-16-/t34-,37?,38-,39?,40?,41?,42-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 1
Aromatic Rings 0
Rotatable Bonds 37
Van der Waals Molecular Volume 846.34
Topological Polar Surface Area 209.51
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 10.41
Molar Refractivity 221.00