In-Silico Structure Database (LMISSD)

Common Name
PC(18:2(9Z,12Z)/20:1(13Z))
Systematic Name
1-(9Z,12Z-octadecadienoyl)-2-(13Z-eicosenoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01010942
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
811.609107
Formula
C46H86NO8P
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)
VQHXLFJRJYRJKV-IIRKCDRKSA-N
InChi (Click to copy)
InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h15-18,21,24,44H,6-14,19-20,22-23,25-43H2,1-5H3/b17-15-,18-16-,24-21-/t44-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCC/C=C\CCCCCC)=O)COC(CCCCCCC/C=C\C/C=C\CCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 0
Aromatic Rings 0
Rotatable Bonds 43
Van der Waals Molecular Volume 892.31
Topological Polar Surface Area 111.19
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 13.71
Molar Refractivity 233.76