In-Silico Structure Database (LMISSD)

Common Name
PC(20:3(5Z,8Z,11Z)/18:1(11Z))
Systematic Name
1-(5Z,8Z,11Z-eicosatrienoyl)-2-(11Z-octadecenoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01012197
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
809.593457
Formula
C46H84NO8P
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)
PIOANQACZQFPEA-UKBQUFHJSA-N
InChi (Click to copy)
InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h17,19-20,22,25-26,30,32,44H,6-16,18,21,23-24,27-29,31,33-43H2,1-5H3/b19-17-,22-20-,26-25-,32-30-/t44-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCC/C=C\CCCCCC)=O)COC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O

References

Comments
Yeast Metabolome Database (http://www.ymdb.ca)

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 0
Aromatic Rings 0
Rotatable Bonds 42
Van der Waals Molecular Volume 889.67
Topological Polar Surface Area 111.19
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 13.48
Molar Refractivity 233.67