In-Silico Structure Database (LMISSD)

Common Name
PI(12:0/18:4(6Z,9Z,12Z,15Z))
Systematic Name
1-dodecanoyl-2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP06010024
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
774.431933
Formula
C39H67O13P
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)
PHJJVBFSCNCFBJ-AJXBYBEQSA-N
InChi (Click to copy)
InChI=1S/C39H67O13P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-33(41)51-31(29-49-32(40)27-25-23-21-19-12-10-8-6-4-2)30-50-53(47,48)52-39-37(45)35(43)34(42)36(44)38(39)46/h5,7,11,13,15-16,18,20,31,34-39,42-46H,3-4,6,8-10,12,14,17,19,21-30H2,1-2H3,(H,47,48)/b7-5-,13-11-,16-15-,20-18-/t31-,34?,35-,36?,37?,38?,39-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCC/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)COC(CCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 1
Aromatic Rings 0
Rotatable Bonds 32
Van der Waals Molecular Volume 789.16
Topological Polar Surface Area 209.51
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 8.79
Molar Refractivity 206.96