In-Silico Structure Database (LMISSD)

O H O O O P HO O O HO HO OH OH OH
Common Name
PI(O-16:0/20:5(5Z,8Z,11Z,14Z,17Z))
Systematic Name
1-hexadecyl-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP06020075
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
842.530918
Formula
C45H79O12P
Predict MS/MS spectrum (Neg. Mode)
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositols [GP06]
1-alkyl,2-acylglycerophosphoinositols [GP0602]

String Representations

InChiKey (Click to copy)
RNQKOHOSTXZKMH-PELAUOGXSA-N
InChi (Click to copy)
InChI=1S/C45H79O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39(46)56-38(36-54-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2)37-55-58(52,53)57-45-43(50)41(48)40(47)42(49)44(45)51/h5,7,11,13,17,19,21-22,26,28,38,40-45,47-51H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-37H2,1-2H3,(H,52,53)/b7-5-,13-11-,19-17-,22-21-,28-26-/t38-,40?,41-,42?,43?,44?,45-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCC/C=C\C/C=C\C/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)COCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 1
Aromatic Rings 0
Rotatable Bonds 37
Van der Waals Molecular Volume 884.17
Topological Polar Surface Area 192.44
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 11.67
Molar Refractivity 234.92