In-Silico Structure Database (LMISSD)

Common Name
PI(17:1(9Z)/18:2(9Z,12Z))
Systematic Name
1-(9Z-heptadecenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP06010228
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
846.525833
Formula
C44H79O13P
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)
VBOQRGOOHMYXBE-PRBLXJMPSA-N
InChi (Click to copy)
InChI=1S/C44H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)56-36(35-55-58(52,53)57-44-42(50)40(48)39(47)41(49)43(44)51)34-54-37(45)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,16-19,36,39-44,47-51H,3-10,12,14-15,20-35H2,1-2H3,(H,52,53)/b13-11-,18-16-,19-17-/t36-,39?,40-,41?,42?,43?,44-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCC/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\CCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 1
Aromatic Rings 0
Rotatable Bonds 38
Van der Waals Molecular Volume 878.30
Topological Polar Surface Area 209.51
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 10.97
Molar Refractivity 230.14