In-Silico Structure Database (LMISSD)

Common Name
PC(O-20:0/18:2(9Z,12Z))
Systematic Name
1-eicosyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01020228
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
799.645492
Formula
C46H90NO7P
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)
KSVCHPBKMOYADU-KDVWGDQKSA-N
InChi (Click to copy)
InChI=1S/C46H90NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-41-51-43-45(44-53-55(49,50)52-42-40-47(3,4)5)54-46(48)39-37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h15,17,21,25,45H,6-14,16,18-20,22-24,26-44H2,1-5H3/b17-15-,25-21-/t45-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)COCCCCCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 0
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 888.80
Topological Polar Surface Area 94.12
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 8
logP 14.69
Molar Refractivity 234.21