In-Silico Structure Database (LMISSD)

Common Name
PI(O-18:0/20:5(5Z,8Z,11Z,14Z,17Z))
Systematic Name
1-octadecyl-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP06020086
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
870.562218
Formula
C47H83O12P
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]
1-alkyl,2-acylglycerophosphoinositols [GP0602]

String Representations

InChiKey (Click to copy)
WDNYDAZBTVXYCC-DIBIEBQESA-N
InChi (Click to copy)
InChI=1S/C47H83O12P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-41(48)58-40(39-57-60(54,55)59-47-45(52)43(50)42(49)44(51)46(47)53)38-56-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,40,42-47,49-53H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-39H2,1-2H3,(H,54,55)/b7-5-,13-11-,19-17-,24-22-,30-28-/t40-,42?,43-,44?,45?,46?,47-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COCCCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 60
Rings 1
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 918.77
Topological Polar Surface Area 192.44
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 12.45
Molar Refractivity 244.16