In-Silico Structure Database (LMISSD)

Common Name
PI(12:0/22:2(13Z,16Z))
Systematic Name
1-dodecanoyl-2-(13Z,16Z-docosadienoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP06010034
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
834.525833
Formula
C43H79O13P
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)
HMKLBPWYTVRPAU-WOLQQTSQSA-N
InChi (Click to copy)
InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-37(45)55-35(33-53-36(44)31-29-27-25-23-12-10-8-6-4-2)34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50/h11,13,15-16,35,38-43,46-50H,3-10,12,14,17-34H2,1-2H3,(H,51,52)/b13-11-,16-15-/t35-,38?,39-,40?,41?,42?,43-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=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 57
Rings 1
Aromatic Rings 0
Rotatable Bonds 38
Van der Waals Molecular Volume 863.64
Topological Polar Surface Area 209.51
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 10.80
Molar Refractivity 225.62