In-Silico Structure Database (LMISSD)

Common Name
PC(19:0/18:3(6Z,9Z,12Z))
Systematic Name
1-nonadecanoyl-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01011740
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
797.593457
Formula
C45H84NO8P
Predict MS/MS spectrum (Neg. Mode)
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphocholines [GP01]
Diacylglycerophosphocholines [GP0101]

String Representations

InChiKey (Click to copy)
QQTRJJVXVHBBMA-XPTAFCCZSA-N
InChi (Click to copy)
InChI=1S/C45H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,28,30,43H,6-14,16,18-20,22,24-27,29,31-42H2,1-5H3/b17-15-,23-21-,30-28-/t43-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 0
Aromatic Rings 0
Rotatable Bonds 42
Van der Waals Molecular Volume 875.01
Topological Polar Surface Area 111.19
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 13.32
Molar Refractivity 229.15