In-Silico Structure Database (LMISSD)

Common Name
PI(21:0/18:3(6Z,9Z,12Z))
Systematic Name
1-heneicosanoyl-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP06010656
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
902.588433
Formula
C48H87O13P
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)
ZXBFYNXSYOLFQU-UATKMTNDSA-N
InChi (Click to copy)
InChI=1S/C48H87O13P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-36-41(49)58-38-40(39-59-62(56,57)61-48-46(54)44(52)43(51)45(53)47(48)55)60-42(50)37-35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h12,14,18,22,27,29,40,43-48,51-55H,3-11,13,15-17,19-21,23-26,28,30-39H2,1-2H3,(H,56,57)/b14-12-,22-18-,29-27-/t40-,43?,44-,45?,46?,47?,48-/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(CCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 62
Rings 1
Aromatic Rings 0
Rotatable Bonds 42
Van der Waals Molecular Volume 947.50
Topological Polar Surface Area 209.51
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 12.53
Molar Refractivity 248.61