In-Silico Structure Database (LMISSD)

Common Name
PI(O-20:0/18:0)
Systematic Name
1-eicosyl-2-octadecanoyl-sn-glycero-3-phosphoinositol
LM ID
LMGP06020052
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
880.640468
Formula
C47H93O12P
Predict MS/MS spectrum (Neg. Mode)
Download as...
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)
LGDJAWBZADHSDK-VFCLZJEMSA-N
InChi (Click to copy)
InChI=1S/C47H93O12P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-56-38-40(39-57-60(54,55)59-47-45(52)43(50)42(49)44(51)46(47)53)58-41(48)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h40,42-47,49-53H,3-39H2,1-2H3,(H,54,55)/t40-,42?,43-,44?,45?,46?,47-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCCCCCCCCCC)=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 60
Rings 1
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 931.97
Topological Polar Surface Area 192.44
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 13.57
Molar Refractivity 244.63