In-Silico Structure Database (LMISSD)

Common Name
PC(20:4(5Z,8Z,11Z,14Z)/32:0)
Systematic Name
1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-2-dotriacontanoyl-sn-glycero-3-phosphocholine
LM ID
LMGP01011055
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1005.812557
Formula
C60H112NO8P
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]
Glycerophosphocholines [GP01]
Diacylglycerophosphocholines [GP0101]

String Representations

InChiKey (Click to copy)
PBQWGXZOHSXMOH-ROEYWWOSSA-N
InChi (Click to copy)
InChI=1S/C60H112NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-53-60(63)69-58(57-68-70(64,65)67-55-54-61(3,4)5)56-66-59(62)52-50-48-46-44-42-40-38-36-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,38,40,44,46,58H,6-14,16,18-20,22,24-37,39,41-43,45,47-57H2,1-5H3/b17-15-,23-21-,40-38-,46-44-/t58-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 70
Rings 0
Aromatic Rings 0
Rotatable Bonds 56
Van der Waals Molecular Volume 1131.87
Topological Polar Surface Area 111.19
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 18.94
Molar Refractivity 298.31