In-Silico Structure Database (LMISSD)

Common Name
PC(O-16:1(11Z)/2:0)
Systematic Name
1-(11Z-hexadecenyl)-2-acetyl-sn-glycero-3-phosphocholine
LM ID
LMGP01020147
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
521.348142
Formula
C26H52NO7P
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]
1-alkyl,2-acylglycerophosphocholines [GP0102]

String Representations

InChiKey (Click to copy)
ZOFBAJKPGIIQFN-RASRKNKNSA-N
InChi (Click to copy)
InChI=1S/C26H52NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-23-26(34-25(2)28)24-33-35(29,30)32-22-20-27(3,4)5/h9-10,26H,6-8,11-24H2,1-5H3/b10-9-/t26-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(C)=O)COCCCCCCCCCC/C=C\CCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 0
Aromatic Rings 0
Rotatable Bonds 25
Van der Waals Molecular Volume 545.44
Topological Polar Surface Area 94.12
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 8
logP 7.11
Molar Refractivity 141.96