In-Silico Structure Database (LMISSD)

Common Name
PC(32:0/20:4(5Z,8Z,11Z,14Z))
Systematic Name
1-dotriacontanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01011217
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)
CMLLLFPSZMHYRA-RZTSQQFOSA-N
InChi (Click to copy)
InChI=1S/C60H112NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-37-38-40-42-44-46-48-50-52-59(62)66-56-58(57-68-70(64,65)67-55-54-61(3,4)5)69-60(63)53-51-49-47-45-43-41-39-36-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,39,41,45,47,58H,6-14,16,18-20,22,24-38,40,42-44,46,48-57H2,1-5H3/b17-15-,23-21-,41-39-,47-45-/t58-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=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