In-Silico Structure Database (LMISSD)

Common Name
PC(20:3(5Z,8Z,11Z)/18:3(6Z,9Z,12Z))
Systematic Name
1-(5Z,8Z,11Z-eicosatrienoyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01012200
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
805.562157
Formula
C46H80NO8P
Predict MS/MS spectrum (Neg. Mode)
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MDLMOL SDF CSV TSV PNG
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphocholines [GP01]
Diacylglycerophosphocholines [GP0101]

String Representations

InChiKey (Click to copy)
JEFBNJKATIUJOC-JZSVRCITSA-N
InChi (Click to copy)
InChI=1S/C46H80NO8P/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/h15,17,20-22,24-26,29-32,44H,6-14,16,18-19,23,27-28,33-43H2,1-5H3/b17-15-,22-20-,24-21-,26-25-,31-29-,32-30-/t44-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=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 40
Van der Waals Molecular Volume 884.39
Topological Polar Surface Area 111.19
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 13.03
Molar Refractivity 233.48