In-Silico Structure Database (LMISSD)

Common Name
PI(18:3(9Z,12Z,15Z)/15:0)
Systematic Name
1-(9Z,12Z,15Z-octadecatrienoyl)-2-pentadecanoyl-sn-glycero-3-phosphoinositol
LM ID
LMGP06010369
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
818.494533
Formula
C42H75O13P
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)
QLFQFSMHLFTTJM-ZVCJVPIUSA-N
InChi (Click to copy)
InChI=1S/C42H75O13P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-35(43)52-32-34(54-36(44)31-29-27-25-23-20-16-14-12-10-8-6-4-2)33-53-56(50,51)55-42-40(48)38(46)37(45)39(47)41(42)49/h5,7,11,13,17-18,34,37-42,45-49H,3-4,6,8-10,12,14-16,19-33H2,1-2H3,(H,50,51)/b7-5-,13-11-,18-17-/t34-,37?,38-,39?,40?,41?,42-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 1
Aromatic Rings 0
Rotatable Bonds 36
Van der Waals Molecular Volume 843.70
Topological Polar Surface Area 209.51
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 10.19
Molar Refractivity 220.91