In-Silico Structure Database (LMISSD)

Common Name
PC(O-18:1(9Z)/18:2(9Z,12Z))
Systematic Name
1-(9Z-octadecenyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01020264
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
769.598542
Formula
C44H84NO7P
Predict MS/MS spectrum (Neg. Mode)
Download as...
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]
1-alkyl,2-acylglycerophosphocholines [GP0102]

String Representations

InChiKey (Click to copy)
MFZLAZYUXHHSIA-HVODBARTSA-N
InChi (Click to copy)
InChI=1S/C44H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,20-23,43H,6-14,16,18-19,24-42H2,1-5H3/b17-15-,22-20-,23-21-/t43-/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)COCCCCCCCC/C=C\CCCCCCCC

References

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

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 0
Aromatic Rings 0
Rotatable Bonds 41
Van der Waals Molecular Volume 851.56
Topological Polar Surface Area 94.12
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 8
logP 13.68
Molar Refractivity 224.88