In-Silico Structure Database (LMISSD)

O H O O O P HO O O HO HO OH OH OH
Common Name
PI(O-16:0/18:4(6Z,9Z,12Z,15Z))
Systematic Name
1-hexadecyl-2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP06020011
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
816.515268
Formula
C43H77O12P
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)
ROHRDVFYPAKHLE-OLUTWVQHSA-N
InChi (Click to copy)
InChI=1S/C43H77O12P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(44)54-36(34-52-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)35-53-56(50,51)55-43-41(48)39(46)38(45)40(47)42(43)49/h5,7,11,13,17,19,22,24,36,38-43,45-49H,3-4,6,8-10,12,14-16,18,20-21,23,25-35H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,24-22-/t36-,38?,39-,40?,41?,42?,43-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCC/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 56
Rings 1
Aromatic Rings 0
Rotatable Bonds 36
Van der Waals Molecular Volume 852.21
Topological Polar Surface Area 192.44
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 11.11
Molar Refractivity 225.78