In-Silico Structure Database (LMISSD)

Common Name
PI(14:1(9Z)/18:1(9Z))
Systematic Name
1-(9Z-tetradecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP06010088
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
806.494533
Formula
C41H75O13P
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)
UIIKZJUAIAJCMO-HLDOLUIYSA-N
InChi (Click to copy)
InChI=1S/C41H75O13P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(43)53-33(31-51-34(42)29-27-25-23-21-19-14-12-10-8-6-4-2)32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48/h10,12,16-17,33,36-41,44-48H,3-9,11,13-15,18-32H2,1-2H3,(H,49,50)/b12-10-,17-16-/t33-,36?,37-,38?,39?,40?,41-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCC/C=C\CCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 1
Aromatic Rings 0
Rotatable Bonds 36
Van der Waals Molecular Volume 829.04
Topological Polar Surface Area 209.51
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 10.02
Molar Refractivity 216.39