In-Silico Structure Database (LMISSD)

Common Name
PI(18:1(9E)/18:3(6Z,9Z,12Z))
Systematic Name
1-(9E-octadecenoyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP06019BPU
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
858.525833
Formula
C45H79O13P
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]
Diacylglycerophosphoinositols [GP0601]

String Representations

InChiKey (Click to copy)
QQQIZZJWFPGZFU-OIGFEWKOSA-N
InChi (Click to copy)
InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,24,26,37,40-45,48-52H,3-11,13,15-16,21-23,25,27-36H2,1-2H3,(H,53,54)/b14-12-,19-17+,20-18-,26-24-/t37-,40?,41-,42?,43?,44?,45-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCC/C=C/CCCCCCCC)=O

References

Other Databases