In-Silico Structure Database (LMISSD)

Common Name
PI(O-18:0/21:0)
Systematic Name
1-octadecyl-2-heneicosanoyl-sn-glycero-3-phosphoinositol
LM ID
LMGP06020038
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
894.656118
Formula
C48H95O12P
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)
PSNVPYYBBIKNMS-UOTGAROJSA-N
InChi (Click to copy)
InChI=1S/C48H95O12P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-42(49)59-41(40-58-61(55,56)60-48-46(53)44(51)43(50)45(52)47(48)54)39-57-38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h41,43-48,50-54H,3-40H2,1-2H3,(H,55,56)/t41-,43?,44-,45?,46?,47?,48-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCC)=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 61
Rings 1
Aromatic Rings 0
Rotatable Bonds 45
Van der Waals Molecular Volume 949.27
Topological Polar Surface Area 192.44
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 13.96
Molar Refractivity 249.24