In-Silico Structure Database (LMISSD)

Common Name
PI(20:5(5Z,8Z,11Z,14Z,17Z)/16:1(9Z))
Systematic Name
1-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-2-(9Z-hexadecenoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP06010624
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
854.494533
Formula
C45H75O13P
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)
UCTYUMYNOBFKEE-OOKMVQODSA-N
InChi (Click to copy)
InChI=1S/C45H75O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20,22,25,27,37,40-45,48-52H,3-4,6,8-10,12,15,19,21,23-24,26,28-36H2,1-2H3,(H,53,54)/b7-5-,13-11-,16-14-,18-17-,22-20-,27-25-/t37-,40?,41-,42?,43?,44?,45-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCC/C=C\CCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 59
Rings 1
Aromatic Rings 0
Rotatable Bonds 36
Van der Waals Molecular Volume 887.68
Topological Polar Surface Area 209.51
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 10.69
Molar Refractivity 234.48