In-Silico Structure Database (LMISSD)

Common Name
PC(20:2(11Z,14Z)/20:0)
Systematic Name
1-(11Z,14Z-eicosadienoyl)-2-eicosanoyl-sn-glycero-3-phosphocholine
LM ID
LMGP01011854
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
841.656057
Formula
C48H92NO8P
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)
BVDPROLNIRIVET-SZAAGBBJSA-N
InChi (Click to copy)
InChI=1S/C48H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,46H,6-13,15,17-19,21,23-45H2,1-5H3/b16-14-,22-20-/t46-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 0
Aromatic Rings 0
Rotatable Bonds 46
Van der Waals Molecular Volume 929.55
Topological Polar Surface Area 111.19
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 14.71
Molar Refractivity 243.09