In-Silico Structure Database (LMISSD)

Common Name
PC(16:0/12:1(10E)(9Ke,12OH,12Ke))
Systematic Name
1-hexadecanoyl-2-(9-oxo-11-carboxy-10E-undecenoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP20010017
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
719.437352
Formula
C36H66NO11P
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]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]

String Representations

InChiKey (Click to copy)
XWKBYMQTSGGZLW-PHSKOSPPSA-N
InChi (Click to copy)
InChI=1S/C36H66NO11P/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-24-35(41)45-30-33(31-47-49(43,44)46-29-28-37(2,3)4)48-36(42)25-22-19-16-17-20-23-32(38)26-27-34(39)40/h26-27,33H,5-25,28-31H2,1-4H3,(H-,39,40,43,44)/b27-26+/t33-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCC(=O)/C=C/C(=O)O)=O)COC(CCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 0
Aromatic Rings 0
Rotatable Bonds 36
Van der Waals Molecular Volume 745.68
Topological Polar Surface Area 165.56
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 12
logP 8.50
Molar Refractivity 190.13