In-Silico Structure Database (LMISSD)

Common Name
PI(O-20:0/18:3(9Z,12Z,15Z))
Systematic Name
1-eicosyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP06020056
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
874.593518
Formula
C47H87O12P
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]
1-alkyl,2-acylglycerophosphoinositols [GP0602]

String Representations

InChiKey (Click to copy)
OUACRSAPNULUNK-BBRNAOFTSA-N
InChi (Click to copy)
InChI=1S/C47H87O12P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-56-38-40(39-57-60(54,55)59-47-45(52)43(50)42(49)44(51)46(47)53)58-41(48)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,22,40,42-47,49-53H,3-5,7,9-11,13,15-17,19-21,23-39H2,1-2H3,(H,54,55)/b8-6-,14-12-,22-18-/t40-,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)COCCCCCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 60
Rings 1
Aromatic Rings 0
Rotatable Bonds 41
Van der Waals Molecular Volume 924.05
Topological Polar Surface Area 192.44
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 12.90
Molar Refractivity 244.34