In-Silico Structure Database (LMISSD)

Common Name
PC(20:0/16:1(9Z))
Systematic Name
1-eicosanoyl-2-(9Z-hexadecenoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01011790
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
787.609107
Formula
C44H86NO8P
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)
VIOCEOKULYHXNJ-HTDYWKJCSA-N
InChi (Click to copy)
InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h17,19,42H,6-16,18,20-41H2,1-5H3/b19-17-/t42-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C\CCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 0
Aromatic Rings 0
Rotatable Bonds 43
Van der Waals Molecular Volume 862.99
Topological Polar Surface Area 111.19
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 13.37
Molar Refractivity 224.72