In-Silico Structure Database (LMISSD)

Common Name
PI(22:0/18:3(9Z,12Z,15Z))
Systematic Name
1-docosanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP06010681
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
916.604083
Formula
C49H89O13P
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)
PFTJDXATAMYJPG-SNBKEHSISA-N
InChi (Click to copy)
InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,23,41,44-49,52-56H,3-5,7,9-11,13,15-17,19-22,24-40H2,1-2H3,(H,57,58)/b8-6-,14-12-,23-18-/t41-,44?,45-,46?,47?,48?,49-/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(CCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 63
Rings 1
Aromatic Rings 0
Rotatable Bonds 43
Van der Waals Molecular Volume 964.80
Topological Polar Surface Area 209.51
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 12.92
Molar Refractivity 253.23