In-Silico Structure Database (LMISSD)

Common Name
PI(20:4(5Z,8Z,11Z,14Z)/22:4(7Z,10Z,13Z,16Z))
Systematic Name
1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP06010615
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
934.557133
Formula
C51H83O13P
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)
IGDXDYLTCSOBPY-JVJWYBSZSA-N
InChi (Click to copy)
InChI=1S/C51H83O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(53)63-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)41-61-44(52)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24-25,27-28,30-31,33,43,46-51,54-58H,3-10,15-16,21,23,26,29,32,34-42H2,1-2H3,(H,59,60)/b13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-/t43-,46?,47-,48?,49?,50?,51-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCC/C=C\C/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(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 65
Rings 1
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 986.20
Topological Polar Surface Area 209.51
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 12.58
Molar Refractivity 261.99