In-Silico Structure Database (LMISSD)

Common Name
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/15:0)
Systematic Name
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-2-pentadecanoyl-sn-glycero-3-phosphocholine
LM ID
LMGP01012101
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
791.546507
Formula
C45H78NO8P
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)
HRYWZKNWBVEPAC-VEAQLNOCSA-N
InChi (Click to copy)
InChI=1S/C45H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-27-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,26,28,31,33,43H,6-7,9,11-13,15,17-19,22,25,27,29-30,32,34-42H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,28-26-,33-31-/t43-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCCC)=O)COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 0
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 867.09
Topological Polar Surface Area 111.19
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 12.64
Molar Refractivity 228.87