In-Silico Structure Database (LMISSD)

Common Name
PI(O-20:0/20:5(5Z,8Z,11Z,14Z,17Z))
Systematic Name
1-eicosyl-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP06020065
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
898.593518
Formula
C49H87O12P
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)
SZZBTOFGCACGGA-UJFOEZHDSA-N
InChi (Click to copy)
InChI=1S/C49H87O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-58-40-42(41-59-62(56,57)61-49-47(54)45(52)44(51)46(53)48(49)55)60-43(50)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,32,42,44-49,51-55H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31,33-41H2,1-2H3,(H,56,57)/b8-6-,14-12-,20-18-,26-24-,32-30-/t42-,44?,45-,46?,47?,48?,49-/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)COCCCCCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 62
Rings 1
Aromatic Rings 0
Rotatable Bonds 41
Van der Waals Molecular Volume 953.37
Topological Polar Surface Area 192.44
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 13.23
Molar Refractivity 253.39