In-Silico Structure Database (LMISSD)

Common Name
PI(16:1(9Z)/14:1(9Z))
Systematic Name
1-(9Z-hexadecenoyl)-2-(9Z-tetradecenoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP06010172
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
778.463233
Formula
C39H71O13P
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)
LJHKMKOHURJRKX-FLIZCRSUSA-N
InChi (Click to copy)
InChI=1S/C39H71O13P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(40)49-29-31(51-33(41)28-26-24-22-20-17-14-12-10-8-6-4-2)30-50-53(47,48)52-39-37(45)35(43)34(42)36(44)38(39)46/h10,12-13,15,31,34-39,42-46H,3-9,11,14,16-30H2,1-2H3,(H,47,48)/b12-10-,15-13-/t31-,34?,35-,36?,37?,38?,39-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCC/C=C\CCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 1
Aromatic Rings 0
Rotatable Bonds 34
Van der Waals Molecular Volume 794.44
Topological Polar Surface Area 209.51
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 9.24
Molar Refractivity 207.15