In-Silico Structure Database (LMISSD)

Common Name
PI(20:0/18:3(9Z,12Z,15Z))
Systematic Name
1-eicosanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP06010487
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
888.572783
Formula
C47H85O13P
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)
GXLULSKYJKHJFV-SKHUGADWSA-N
InChi (Click to copy)
InChI=1S/C47H85O13P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,21,39,42-47,50-54H,3-5,7,9-11,13,15-17,19-20,22-38H2,1-2H3,(H,55,56)/b8-6-,14-12-,21-18-/t39-,42?,43-,44?,45?,46?,47-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCC/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(CCCCCCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 61
Rings 1
Aromatic Rings 0
Rotatable Bonds 41
Van der Waals Molecular Volume 930.20
Topological Polar Surface Area 209.51
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 12.14
Molar Refractivity 243.99