In-Silico Structure Database (LMISSD)

Common Name
PC(O-20:0/20:2(11Z,14Z))
Systematic Name
1-eicosyl-2-(11Z,14Z-eicosadienoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01020236
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
827.676792
Formula
C48H94NO7P
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)
UCPNZZOESNZZQY-DTRJYZOJSA-N
InChi (Click to copy)
InChI=1S/C48H94NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-43-53-45-47(46-55-57(51,52)54-44-42-49(3,4)5)56-48(50)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,47H,6-14,16,18-20,22,24-46H2,1-5H3/b17-15-,23-21-/t47-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)COCCCCCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 0
Aromatic Rings 0
Rotatable Bonds 46
Van der Waals Molecular Volume 923.40
Topological Polar Surface Area 94.12
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 8
logP 15.47
Molar Refractivity 243.44