In-Silico Structure Database (LMISSD)

Common Name
PC(18:3(9Z,12Z,15Z)/19:0)
Systematic Name
1-(9Z,12Z,15Z-octadecatrienoyl)-2-nonadecanoyl-sn-glycero-3-phosphocholine
LM ID
LMGP01011686
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)
OOYQEEUUQRMQKL-JUUDQZDJSA-N
InChi (Click to copy)
InChI=1S/C45H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,43H,6-8,10,12-14,16,18-20,22,24-42H2,1-5H3/b11-9-,17-15-,23-21-/t43-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=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