In-Silico Structure Database (LMISSD)

Common Name
PI(18:3(6Z,9Z,12Z)/19:0)
Systematic Name
1-(6Z,9Z,12Z-octadecatrienoyl)-2-nonadecanoyl-sn-glycero-3-phosphoinositol
LM ID
LMGP06010351
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
874.557133
Formula
C46H83O13P
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)
KRZCIMBQKOPNFV-UMNKGLPWSA-N
InChi (Click to copy)
InChI=1S/C46H83O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(48)58-38(37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53)36-56-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,38,41-46,49-53H,3-11,13,15-17,19,21-23,25,27-37H2,1-2H3,(H,54,55)/b14-12-,20-18-,26-24-/t38-,41?,42-,43?,44?,45?,46-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 60
Rings 1
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 912.90
Topological Polar Surface Area 209.51
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 11.75
Molar Refractivity 239.38