In-Silico Structure Database (LMISSD)

Common Name
PC(18:3(6Z,9Z,12Z)/22:1(13Z))
Systematic Name
1-(6Z,9Z,12Z-octadecatrienoyl)-2-(13Z-docosenoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01012176
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
837.624757
Formula
C48H88NO8P
Predict MS/MS spectrum (Neg. Mode)
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MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
KRZVEGHGJRMPEH-SXHNUEEOSA-N
InChi (Click to copy)
InChI=1S/C48H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h15,17,20-22,26,30,32,46H,6-14,16,18-19,23-25,27-29,31,33-45H2,1-5H3/b17-15-,22-20-,26-21-,32-30-/t46-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O

References

Comments
Yeast Metabolome Database (http://www.ymdb.ca)

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 0
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 924.27
Topological Polar Surface Area 111.19
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 14.26
Molar Refractivity 242.90