In-Silico Structure Database (LMISSD)

Common Name
PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:0)
Systematic Name
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-2-docosanoyl-sn-glycero-3-phosphoinositol
LM ID
LMGP06010811
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
966.619733
Formula
C53H91O13P
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)
CXYLLPJIUVNSCO-NMGAZHBUSA-N
InChi (Click to copy)
InChI=1S/C53H91O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(54)63-43-45(44-64-67(61,62)66-53-51(59)49(57)48(56)50(58)52(53)60)65-47(55)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29,31,35,37,45,48-53,56-60H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32-34,36,38-44H2,1-2H3,(H,61,62)/b7-5-,13-11-,19-17-,25-23-,31-29-,37-35-/t45-,48?,49-,50?,51?,52?,53-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 67
Rings 1
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 1026.08
Topological Polar Surface Area 209.51
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 13.81
Molar Refractivity 271.41